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Chemical ID: 7273832

Chemical ID:

7273832

Name [?]:

4-cyano-N-(2,4-dimethoxyphenyl)-benzamide

SMILES [?]:

COc1ccc(c(c1)OC)NC(=O)c2ccc(cc2)C#N

InChi [?]:

InChI=1/C16H14N2O3/c1-20-13-7-8-14(15(9-13)21-2)18-16(19)12-5-3-11(10-17)4-6-12/h3-9H,1-2H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,10,16,18,15,19,4,5,8,20,17,14,3,6,7,12,21,11,13,2,9/E:(3,4)(5,6)/rA:21nCOCCCCCCOCNCOCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄N₂O₃
All Atoms:	35
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.24063
Area:	494.476
Solvation:	-4.12126
Coulombic:	-40.1605

Bond Count [?]

All:	22
Single:	14
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	282.294
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.55
LogP (Chemaxon):	2.41

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