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Chemical ID: 7258257
Chemical ID:
7258257
Name [?]:
4-bromo-3-nitro-N-(o-tolyl)benzamide
SMILES [?]:
Cc1ccccc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C14H11BrN2O3/c1-9-4-2-3-5-12(9)16-14(18)10-6-7-11(15)13(8-10)17(19)20/h2-8H,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,12,13,16,2,11,14,7,15,9,20,8,17,10,18,19/E:(19,20)/CRV:17.5/rA:20nCCCCCCCNCOCCCCCCN+OO-Br/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11BrN2O3 |
All Atoms: | 31 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.87873 |
Area: | 464.781 |
Solvation: | -7.7408 |
Coulombic: | -32.2835 |
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: | 3.79 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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