  Compound Information CID 5280452 Create Date: 2005-03-25 Suppressed Compound Properties and Descriptors | Properties | | | | Molecular Weight | | 331.34642 [g/mol] | | Molecular Formula | | C15H13N3O4S | | XLogP3 | | 3.1 | | H-Bond Donor | | 2 | | H-Bond Acceptor | | 7 | | Rotatable Bond Count | | 2 | | | | | Exact Mass | | 331.062677 | | MonoIsotopic Mass | | 331.062677 | | Topological Polar Surface Area | | 108 | | Heavy Atom Count | | 23 | | Formal Charge | | 0 | | Complexity | | 611 | | Isotope Atom Count | | 0 | | Defined Atom Stereocenter Count | | 0 | | Undefined Atom Stereocenter Count | | 0 | | Defined Bond Stereocenter Count | | 1 | | Undefined Bond Stereocenter Count | | 0 | | Covalently-Bonded Unit Count | | 1 | | | | | Feature 3D Acceptor Count | | 4 | | Feature 3D Donor Count | | 2 | | Feature 3D Cation Count | | 1 | | Feature 3D Ring Count | | 3 | | Effective Rotor Count | | 2.2 | | Conformer Sampling RMSD | | 0.6 | | CID Conformer Count | | 26 |
| Descriptors | | | | IUPAC Name | | | | Canonical SMILES | | | | Isomeric SMILES | | |
Old Version Substance Information SID 4761, Version: 2, Same
SID 4761, Version: 3, Same
SID 4761, Version: 4, Same
SID 4761, Version: 5, Same
SID 4761, Version: 6, Same
SID 4761, Version: 7, Same
SID 31913, Version: 1, Same
SID 66034, Version: 1, Same
SID 178792, Version: 2, Same
SID 178792, Version: 3, Same
SID 347881, Version: 1, Same
SID 511550, Version: 1, Same
SID 511550, Version: 2, Same
SID 627224, Version: 2, Same
SID 627224, Version: 3, Same
SID 627224, Version: 4, Same
SID 685272, Version: 2, Mixture
SID 685272, Version: 3, Mixture
SID 757020, Version: 2, Mixture
SID 795075, Version: 2, Mixture
SID 3853973, Version: 1, Mixture
SID 7847195, Version: 1, Same
SID 7847195, Version: 2, Same
SID 7847195, Version: 3, Same
SID 7847195, Version: 4, Same
SID 7847195, Version: 5, Same
SID 7847195, Version: 6, Same
SID 7852662, Version: 1, Same
SID 14912830, Version: 1, Mixture
SID 24278641, Version: 1, Same
SID 24278641, Version: 2, Same
SID 24278641, Version: 3, Same
SID 24438911, Version: 1, Same
SID 24583179, Version: 1, Same
SID 24583179, Version: 2, Same
SID 24898132, Version: 1, Same
SID 24898132, Version: 2, Same
SID 25762299, Version: 1, Same
SID 27491061, Version: 1, Same
SID 27491061, Version: 3, Same
SID 27491061, Version: 4, Same
SID 29208487, Version: 1, Same
SID 41436188, Version: 1, Mixture
SID 46505225, Version: 1, Same
SID 47207180, Version: 1, Mixture
SID 47207180, Version: 2, Mixture
SID 47207180, Version: 3, Mixture
SID 47207182, Version: 1, Mixture
SID 47207182, Version: 2, Mixture
SID 47207182, Version: 3, Mixture
SID 48414349, Version: 1, Same
SID 48493841, Version: 1, Same
SID 51056179, Version: 1, Mixture
SID 53600060, Version: 1, Mixture
SID 53787088, Version: 1, Same
SID 53787088, Version: 2, Same
SID 53787088, Version: 3, Same
SID 53787088, Version: 4, Same
SID 53787088, Version: 5, Same
SID 53787088, Version: 6, Same
SID 53787088, Version: 7, Same
SID 53787088, Version: 8, Same
SID 53787088, Version: 9, Same
SID 53787088, Version: 10, Same
SID 53787088, Version: 11, Same
SID 53787088, Version: 12, Same
SID 53787088, Version: 13, Same
SID 53787088, Version: 14, Same
SID 53787088, Version: 15, Same
SID 53787088, Version: 16, Same
SID 53787088, Version: 17, Same
SID 53787088, Version: 18, Same
SID 53787088, Version: 19, Same
SID 53787088, Version: 20, Same
SID 53787088, Version: 21, Same
SID 53787088, Version: 22, Same
SID 53787088, Version: 23, Same
SID 53787088, Version: 24, Same
SID 53787088, Version: 25, Same
SID 53787088, Version: 26, Same
SID 53787088, Version: 27, Same
SID 53787088, Version: 28, Same
SID 53787088, Version: 29, Same
SID 53787088, Version: 30, Same
SID 53787088, Version: 31, Same
SID 57820297, Version: 1, Same
SID 57820297, Version: 2, Same
SID 81093287, Version: 1, Same
SID 87323636, Version: 1, Same
SID 88931103, Version: 1, Same
SID 92304255, Version: 1, Same
SID 93618816, Version: 1, Same
SID 99301457, Version: 1, Same
SID 104253330, Version: 1, Same
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