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Chemical ID: 5606690
Chemical ID:
5606690
Name [?]:
N-(2-bromo-4-methyl-phenyl)-3-nitro-benzamide
SMILES [?]:
Cc1ccc(c(c1)Br)NC(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H11BrN2O3/c1-9-5-6-13(12(15)7-9)16-14(18)10-3-2-4-11(8-10)17(19)20/h2-8H,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,3,4,7,17,2,12,16,6,5,10,8,9,18,11,19,20/E:(19,20)/CRV:17.5/rA:20nCCCCCCCBrNCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11BrN2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.48882 |
Area: | 474.96 |
Solvation: | -7.38516 |
Coulombic: | -33.4551 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.153 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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