ChemDB: Chemical Search
Download
Chemical ID: 4629343
Chemical ID:
4629343
Name [?]:
ethyl 3-(4-chlorophenyl)-7-methyl-5-oxo-8-thia-2,4-diazabicyclo[4.3.0]nona-6,9-diene-9-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(c(s1)C)C(=O)NC(N2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C16H15ClN2O3S/c1-3-22-16(21)13-12-11(8(2)23-13)15(20)19-14(18-12)9-4-6-10(17)7-5-9/h4-7,14,18H,3H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,11,2,18,22,19,21,9,17,20,8,7,6,15,12,4,23,16,14,13,5,3,10/E:(4,5)(6,7)/rA:23cCCOCOCCCCSCCONCNCCCCCCCl/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s8;d12;s12;s14;s7s15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15ClN2O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7359 |
Area: | 534.934 |
Solvation: | -2.63748 |
Coulombic: | -54.307 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.821 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.92 |
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 |
---|