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Chemical ID: 6392093
Chemical ID:
6392093
Name [?]:
2-bromo-N-(4-nitrophenyl)-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2ccc(cc2)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C13H9BrN2O3/c14-12-4-2-1-3-11(12)13(17)15-9-5-7-10(8-6-9)16(18)19/h1-8H,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,15,12,14,10,13,5,4,7,19,9,16,8,17,18/E:(5,6)(7,8)(18,19)/CRV:16.5/rA:19nCCCCCCCONCCCCCCN+OO-Br/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9BrN2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.78165 |
Area: | 447.506 |
Solvation: | -7.406 |
Coulombic: | -33.6494 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.126 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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