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Chemical ID: 7323935
Chemical ID:
7323935
Name [?]:
4-bromo-N-(3,5-dimethylphenyl)-3-nitro-benzamide
SMILES [?]:
Cc1cc(cc(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Br)C
InChi [?]:
InChI=1/C15H13BrN2O3/c1-9-5-10(2)7-12(6-9)17-15(19)11-3-4-13(16)14(8-11)18(20)21/h3-8H,1-2H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,21,12,13,3,7,5,16,2,4,11,6,14,15,9,20,8,17,10,18,19/E:(1,2)(6,7)(9,10)(20,21)/CRV:18.5/rA:21nCCCCCCCNCOCCCCCCN+OO-BrC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN2O3 |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.49646 |
Area: | 490.593 |
Solvation: | -7.76836 |
Coulombic: | -31.9278 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.179 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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