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Chemical ID: 6933638
Chemical ID:
6933638
Name [?]:
N-(3-chloro-4-cyano-phenyl)benzamide
SMILES [?]:
c1ccc(cc1)C(=O)Nc2ccc(c(c2)Cl)C#N
InChi [?]:
InChI=1/C14H9ClN2O/c15-13-8-12(7-6-11(13)9-16)17-14(18)10-4-2-1-3-5-10/h1-8H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,11,15,17,4,13,10,14,7,16,18,9,8/E:(2,3)(4,5)/rA:18nCCCCCCCONCCCCCCClCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s13;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9ClN2O |
All Atoms: | 27 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.03617 |
Area: | 447.451 |
Solvation: | -2.1501 |
Coulombic: | -26.4206 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 256.687 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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