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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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