2578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 12 12 11 12 10 7 7 8 10 9 10 17 11 13 14 12 15 16 18 19 20 21 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 2 8.9282 5.4641 3.732 4.5981 6.3301 4.5981 3.732 7.1962 5.4641 2.866 8.0622 4.1306 3.3335 7.5947 6.7976 6.3301 2.4675 3.2646 7.6636 8.4607 0.5 0.5 1.5 -1.5 0 0 -1 0.5 0.5 0.5 -0 -0 0.9749 0.9749 0.9749 0.9749 -0.62 -0.4749 -0.4749 -0.4749 -0.4749 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 156 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633000060000000000000000000000000000000000000000000000000000000000001E021C0000000003C10044010002C000000900000010000000000000001600800800008000000000004000001816020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(2-chloroethyl)-1-nitroso-urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(2-chloroethyl)-1-nitrosourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(2-chloroethyl)-1-nitrosourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(2-chloroethyl)-1-nitrosourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(2-chloroethyl)-1-nitroso-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(2-chloroethyl)-1-nitroso-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DLGOEMSEDOSKAD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.0071819 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H9Cl2N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.05 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCl)NC(=O)N(CCCl)N=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCl)NC(=O)N(CCCl)N=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.0071819 12 0 0 0 0 0 0 0 1 -1