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Chemical ID: 6934866
Chemical ID:
6934866
Name [?]:
N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitro-benzamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C16H15N3O5/c1-9-4-5-12(6-10(9)2)17-16(20)14-7-13(18(21)22)8-15(11(14)3)19(23)24/h4-8H,1-3H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,8,18,3,4,6,13,15,2,7,17,5,14,12,16,10,9,22,19,11,23,24,20,21/E:(21,22)(23,24)/CRV:18.5,19.5/rA:24nCCCCCCCCNCOCCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s16;d19;s19;s14;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N3O5 |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.86916 |
Area: | 522.252 |
Solvation: | -13.9255 |
Coulombic: | -37.9529 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.308 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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