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Chemical ID: 6935961
Chemical ID:
6935961
Name [?]:
ethyl 3-(4-methyl-3-nitro-benzoyl)aminobenzoate
SMILES [?]:
CCOC(=O)c1cccc(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C17H16N2O5/c1-3-24-17(21)13-5-4-6-14(9-13)18-16(20)12-8-7-11(2)15(10-12)19(22)23/h4-10H,3H2,1-2H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,24,2,8,7,9,17,16,11,20,18,15,6,10,19,13,4,12,21,14,5,22,23,3/E:(22,23)/CRV:19.5/rA:24nCCOCOCCCCCCNCOCCCCCCN+OO-C/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O5 |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.65987 |
Area: | 545.712 |
Solvation: | -7.98293 |
Coulombic: | -52.9295 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 328.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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