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Chemical ID: 5733641
Chemical ID:
5733641
Name [?]:
N-(2-bromo-4-methyl-phenyl)-4-cyano-benzamide
SMILES [?]:
Cc1ccc(c(c1)Br)NC(=O)c2ccc(cc2)C#N
InChi [?]:
InChI=1/C15H11BrN2O/c1-10-2-7-14(13(16)8-10)18-15(19)12-5-3-11(9-17)4-6-12/h2-8H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,14,16,13,17,4,7,18,2,15,12,6,5,10,8,19,9,11/E:(3,4)(5,6)/rA:19nCCCCCCCBrNCOCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11BrN2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72143 |
Area: | 467.8 |
Solvation: | -1.97357 |
Coulombic: | -26.5179 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 315.165 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.95 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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