Compound Summary for: CID 56947081     Try the new version summary page

Molecular Formula: C14H12ClN4O8P   Molecular Weight: 430.693842   InChIKey: LPTDREHHTXXPLY-NBVRZTHBSA-N
Compound Information
CID 56947081
Create Date: 2012-04-25
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 430.693842 [g/mol]
Molecular FormulaC14H12ClN4O8P
XLogP3-AA-0.3
H-Bond Donor3
H-Bond Acceptor10
Rotatable Bond Count6
Exact Mass430.008128
MonoIsotopic Mass430.008128
Topological Polar Surface Area184
Heavy Atom Count28
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count8
Feature 3D Donor Count1
Feature 3D Anion Count3
Feature 3D Cation Count1
Feature 3D Ring Count2
Effective Rotor Count7
Conformer Sampling RMSD0.8
CID Conformer Count36
Descriptors
IUPAC Name[(2E)-2-[(2-chloro-5-nitrophenyl)hydrazinylidene]-4-formyl-6-methyl-5-oxopyridin-3-yl]methyl dihydrogen phosphate
InChIInChI=1S/C14H12ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-5,17H,6H2,1H3,(H2,24,25,26)/b18-14+
InChIKeyLPTDREHHTXXPLY-NBVRZTHBSA-N
Canonical SMILESCC1=NC(=NNC2=C(C=CC(=C2)[N+](=O)[O-])Cl)C(=C(C1=O)C=O)COP(=O)(O)O
Isomeric SMILESCC1=N/C(=N/NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)/C(=C(C1=O)C=O)COP(=O)(O)O
Old Version Substance Information