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Chemical ID: 5756797
Chemical ID:
5756797
Name [?]:
2-chloro-N-(4,5-dimethoxy-2-nitro-phenyl)-benzamide
SMILES [?]:
COc1cc(c(cc1OC)[N+](=O)[O-])NC(=O)c2ccccc2Cl
InChi [?]:
InChI=1/C15H13ClN2O5/c1-22-13-7-11(12(18(20)21)8-14(13)23-2)17-15(19)9-5-3-4-6-10(9)16/h3-8H,1-2H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,10,19,20,18,21,4,7,17,22,5,6,3,8,15,23,14,11,16,12,13,2,9/E:(20,21)/CRV:18.5/rA:23nCOCCCCCCOCN+OO-NCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s5;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN2O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.71657 |
Area: | 502.028 |
Solvation: | -8.83413 |
Coulombic: | -47.7163 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 336.727 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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