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Chemical ID: 6962438
Chemical ID:
6962438
Name [?]:
4-chloro-N-(2-methyl-3-nitro-phenyl)-benzamide
SMILES [?]:
Cc1c(cccc1[N+](=O)[O-])NC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C14H11ClN2O3/c1-9-12(3-2-4-13(9)17(19)20)16-14(18)10-5-7-11(15)8-6-10/h2-8H,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,5,4,6,15,19,16,18,2,14,17,3,7,12,20,11,8,13,9,10/E:(5,6)(7,8)(19,20)/CRV:17.5/rA:20nCCCCCCCN+OO-NCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11ClN2O3 |
All Atoms: | 31 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.91075 |
Area: | 474.301 |
Solvation: | -6.94677 |
Coulombic: | -34.8316 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.702 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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