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Chemical ID: 7327768
Chemical ID:
7327768
Name [?]:
3-cyano-N-(4-ethylphenyl)-benzamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)c2cccc(c2)C#N
InChi [?]:
InChI=1/C16H14N2O/c1-2-12-6-8-15(9-7-12)18-16(19)14-5-3-4-13(10-14)11-17/h3-10H,2H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,14,15,13,4,8,5,7,17,18,3,16,12,6,10,19,9,11/E:(6,7)(8,9)/rA:19nCCCCCCCCNCOCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O |
All Atoms: | 33 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46904 |
Area: | 467.334 |
Solvation: | -2.2143 |
Coulombic: | -26.4167 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 250.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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