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Chemical ID: 7297094
Chemical ID:
7297094
Name [?]:
N-(4-bromophenyl)-3-cyano-benzamide
SMILES [?]:
c1cc(cc(c1)C(=O)Nc2ccc(cc2)Br)C#N
InChi [?]:
InChI=1/C14H9BrN2O/c15-12-4-6-13(7-5-12)17-14(18)11-3-1-2-10(8-11)9-16/h1-8H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,14,11,15,4,17,3,5,13,10,7,16,18,9,8/E:(4,5)(6,7)/rA:18nCCCCCCCONCCCCCCBrCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s3;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9BrN2O |
All Atoms: | 27 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09039 |
Area: | 451.954 |
Solvation: | -2.20845 |
Coulombic: | -26.0082 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 301.138 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.51 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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