5341736 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 32 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 -1 6 1 1 1 2 3 4 4 4 5 5 6 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 19 19 20 21 18 20 6 6 8 10 23 9 10 20 22 9 11 13 15 12 24 14 16 14 25 26 17 22 28 29 30 18 27 19 21 31 21 32 1 1 1 2 1 1 1 1 2 1 3 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 15 10 22 17 18 27 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 32 6.1334 4.9074 4.2029 5.5443 5.5443 5.0119 8.1279 4.5981 4.5981 6.1279 3.732 2.866 3.732 2.866 7.1279 2 7.6279 7.1279 7.5346 5.9255 6.7915 7.6279 5.7369 3.732 3.732 2.3291 8.2479 2.31 1.4631 1.69 8.1411 6.8563 -0.5946 -2.974 -1.3917 2.0467 0.4372 -1.9795 2.974 1.742 0.742 1.242 2.242 1.742 0.242 0.742 1.242 2.242 0.3759 -0.4901 -1.4036 -1.5728 -2.0728 2.108 2.636 2.862 -0.378 0.432 0.3759 2.7789 2.552 1.705 -1.5325 -2.6894 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 8 8 9 11 12 13 18 19 20 18 20 8 10 9 10 9 11 13 12 14 14 19 21 21 0 Compound Canonicalized 5 2015.09.10 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B00000000000000000000000000000016240000030000000000000005801FC00001E00140000000C0C819F0033D4B6D9D440B907A7727700A2882DAD32A0299921367CDA8CEEB2C4BD9B9E3928ECD013C8E9A7BC80000E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furyl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furanyl)-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-2-(6-methyl-1<I>H</I>-benzimidazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10N4O3/c1-9-2-4-12-13(6-9)18-15(17-12)10(8-16)7-11-3-5-14(22-11)19(20)21/h2-7H,1H3,(H,17,18)/b10-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KYFKUQZHXQMABC-YFHOEESVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.07529019 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(N2)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.07529019 22 0 0 0 1 1 0 0 1 -1