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Chemical ID: 4513427
Chemical ID:
4513427
Name [?]:
2-methylamino-5-nitro-N-(4-nitrophenyl)-benzamide
SMILES [?]:
CNc1ccc(cc1C(=O)Nc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C14H12N4O5/c1-15-13-7-6-11(18(22)23)8-12(13)14(19)16-9-2-4-10(5-3-9)17(20)21/h2-8,15H,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,13,17,14,16,5,4,7,12,15,6,8,3,9,2,11,18,21,10,19,20,22,23/E:(2,3)(4,5)(20,21)(22,23)/CRV:17.5,18.5/rA:23nCNCCCCCCCONCCCCCCN+OO-N+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s6;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N4O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.202203 |
Area: | 513.521 |
Solvation: | -13.0402 |
Coulombic: | -54.4999 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 316.269 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.61 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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