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Chemical ID: 7297199
Chemical ID:
7297199
Name [?]:
3-cyano-N-(p-tolyl)benzamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)c2cccc(c2)C#N
InChi [?]:
InChI=1/C15H12N2O/c1-11-5-7-14(8-6-11)17-15(18)13-4-2-3-12(9-13)10-16/h2-9H,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,13,14,12,3,7,4,6,16,17,2,15,11,5,9,18,8,10/E:(5,6)(7,8)/rA:18nCCCCCCCNCOCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N2O |
All Atoms: | 30 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.80195 |
Area: | 442.041 |
Solvation: | -2.24908 |
Coulombic: | -26.062 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 236.269 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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