ChemDB: Chemical Search
Download
Chemical ID: 6564606
Chemical ID:
6564606
Name [?]:
(2-chlorophenyl)carbamoylmethyl 4-ethylamino-3-nitro-benzoate
SMILES [?]:
CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccccc2Cl
InChi [?]:
InChI=1/C17H16ClN3O5/c1-2-19-14-8-7-11(9-15(14)21(24)25)17(23)26-10-16(22)20-13-6-4-3-5-12(13)18/h3-9,19H,2,10H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,21,6,5,8,16,7,25,20,4,9,17,13,26,3,19,10,18,14,11,12,15/E:(24,25)/CRV:21.5/rA:26nCCNCCCCCCN+OO-COOCCONCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClN3O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.7299 |
Area: | 603.228 |
Solvation: | -8.35081 |
Coulombic: | -65.5138 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 377.779 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.06 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|