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Chemical ID: 6158515
Chemical ID:
6158515
Name [?]:
N-(4-bromophenyl)-3-methyl-2-nitro-benzamide
SMILES [?]:
Cc1cccc(c1[N+](=O)[O-])C(=O)Nc2ccc(cc2)Br
InChi [?]:
InChI=1/C14H11BrN2O3/c1-9-3-2-4-12(13(9)17(19)20)14(18)16-11-7-5-10(15)6-8-11/h2-8H,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,16,18,15,19,2,17,14,6,7,11,20,13,8,12,9,10/E:(5,6)(7,8)(19,20)/CRV:17.5/rA:20nCCCCCCCN+OO-CONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11BrN2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.3621 |
Area: | 462.744 |
Solvation: | -8.2065 |
Coulombic: | -32.3329 |
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): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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