948072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 19 20 16 18 12 31 7 8 23 8 10 24 8 11 9 21 22 12 13 11 14 15 16 18 25 17 26 19 27 20 19 28 20 29 30 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 2 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 22 23 24 25 26 27 28 29 30 31 9.7619 9.7619 7.7619 6.2619 4.6783 4.6783 6.7619 5.2619 7.7619 3.732 3.732 8.2619 8.2619 2.866 2.866 9.2619 2 9.2619 2 9.7619 6.1793 6.8695 6.5719 4.8709 7.9519 2.866 2.866 1.4631 1.4631 10.3819 8.0719 -1.7276 1.7365 -1.7276 0.8705 1.6752 0.0657 0.0045 0.8705 0.0045 1.3705 0.3705 -0.8616 0.8705 1.8705 -0.1295 -0.8616 1.3705 0.8705 0.3705 0.0045 -0.2076 -0.6061 1.4074 2.2645 1.4074 2.4905 -0.7495 1.6805 0.0605 0.0045 -2.2645 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 10 10 11 12 13 14 15 16 17 18 8 10 8 11 12 13 11 14 15 16 18 17 19 20 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 334 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073200006000000000000000000000000016000000030600000000000005801F400001E02100800000C0EC19E2431D6B6C99200A0032462640082802DA137E00999A03C7F98886EA2C39B939470086ED01348D82790C0200E00200020008808200040004001101040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichloro-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>H</I>-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-bis(chloranyl)phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichloro-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H11Cl2N3O/c15-9-5-8(13(20)10(16)6-9)7-17-14-18-11-3-1-2-4-12(11)19-14/h1-6,20H,7H2,(H2,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PHXOGHJCYJBTPQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.0279174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11Cl2N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)NC(=N2)NCC3=C(C(=CC(=C3)Cl)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)NC(=N2)NCC3=C(C(=CC(=C3)Cl)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.0279174 20 0 0 0 0 0 0 0 1 -1