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Chemical ID: 6935792
Chemical ID:
6935792
Name [?]:
N-(4-bromo-3-methyl-phenyl)-2-methyl-3,5-dinitro-benzamide
SMILES [?]:
Cc1cc(ccc1Br)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C15H12BrN3O5/c1-8-5-10(3-4-13(8)16)17-15(20)12-6-11(18(21)22)7-14(9(12)2)19(23)24/h3-7H,1-2H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,18,5,6,3,13,15,2,17,4,14,12,7,16,10,8,9,22,19,11,23,24,20,21/E:(21,22)(23,24)/CRV:18.5,19.5/rA:24nCCCCCCCBrNCOCCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s16;d19;s19;s14;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12BrN3O5 |
All Atoms: | 36 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.755605 |
Area: | 529.641 |
Solvation: | -13.9966 |
Coulombic: | -37.95 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.177 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.78 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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