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Chemical ID: 5625568
Chemical ID:
5625568
Name [?]:
3-chloro-N-(4-ethoxy-2-nitro-phenyl)-benzamide
SMILES [?]:
CCOc1ccc(c(c1)[N+](=O)[O-])NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C15H13ClN2O4/c1-2-22-12-6-7-13(14(9-12)18(20)21)17-15(19)10-4-3-5-11(16)8-10/h3-9H,2H2,1H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,5,6,21,9,16,20,4,7,8,14,22,13,10,15,11,12,3/E:(20,21)/CRV:18.5/rA:22nCCOCCCCCCN+OO-NCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;s7;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.30238 |
Area: | 514.727 |
Solvation: | -6.56578 |
Coulombic: | -43.2583 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 320.728 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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