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Chemical ID: 7262360
Chemical ID:
7262360
Name [?]:
N-(4-bromo-2-methyl-phenyl)-4-cyano-benzamide
SMILES [?]:
Cc1cc(ccc1NC(=O)c2ccc(cc2)C#N)Br
InChi [?]:
InChI=1/C15H11BrN2O/c1-10-8-13(16)6-7-14(10)18-15(19)12-4-2-11(9-17)3-5-12/h2-8H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,13,15,12,16,5,6,3,17,2,14,11,4,7,9,19,18,8,10/E:(2,3)(4,5)/rA:19nCCCCCCCNCOCCCCCCCNBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;t17;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11BrN2O |
All Atoms: | 30 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.59029 |
Area: | 469.14 |
Solvation: | -2.13821 |
Coulombic: | -26.0825 |
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: | 3.74 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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