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Chemical ID: 7435698

Chemical ID:

7435698

Name [?]:

2-(4-methoxyphenyl)-1H-benzoimidazole-5-carbonitrile

SMILES [?]:

COc1ccc(cc1)c2[nH]c3ccc(cc3n2)C#N

InChi [?]:

InChI=1/C15H11N3O/c1-19-12-5-3-11(4-6-12)15-17-13-7-2-10(9-16)8-14(13)18-15/h2-8H,1H3,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,13,5,7,4,8,12,15,18,14,6,3,11,16,9,19,10,17,2/E:(3,4)(5,6)/rA:19nCOCCCCCCCNCCCCCCNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;d9s16;s14;t18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁N₃O
All Atoms:	30
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.10571
Area:	448.375
Solvation:	-3.10366
Coulombic:	-27.9764

Bond Count [?]

All:	21
Single:	13
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	249.267
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.91
LogP (Chemaxon):	3.4

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value