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Chemical ID: 5776562
Chemical ID:
5776562
Name [?]:
2-chloro-N-[4-(cyanomethyl)phenyl]-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2ccc(cc2)CC#N)Cl
InChi [?]:
InChI=1/C15H11ClN2O/c16-14-4-2-1-3-13(14)15(19)18-12-7-5-11(6-8-12)9-10-17/h1-8H,9H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,14,11,15,16,17,13,10,5,4,7,19,18,9,8/E:(5,6)(7,8)/rA:19nCCCCCCCONCCCCCCCCNCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s16;t17;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11ClN2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.627 |
Area: | 466.312 |
Solvation: | -3.03081 |
Coulombic: | -24.8733 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.713 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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