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Chemical ID: 6935057
Chemical ID:
6935057
Name [?]:
N-(3-bromophenyl)-2-methyl-3,5-dinitro-benzamide
SMILES [?]:
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)Nc2cccc(c2)Br
InChi [?]:
InChI=1/C14H10BrN3O5/c1-8-12(6-11(17(20)21)7-13(8)18(22)23)14(19)16-10-4-2-3-9(15)5-10/h2-7H,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,22,4,6,2,21,17,5,3,7,14,23,16,11,8,15,12,13,9,10/E:(20,21)(22,23)/CRV:17.5,18.5/rA:23nCCCCCCCN+OO-N+OO-CONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s3;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10BrN3O5 |
All Atoms: | 33 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.16721 |
Area: | 513.854 |
Solvation: | -14.0136 |
Coulombic: | -38.0444 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.15 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.56 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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