ChemDB: Chemical Search
Download
Chemical ID: 6875335
Chemical ID:
6875335
Name [?]:
2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]butanoate
SMILES [?]:
CCC(C(=O)[O-])n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C18H18N2O3S/c1-4-13(18(22)23)20-9-19-16-15(17(20)21)14(11(3)24-16)12-7-5-10(2)6-8-12/h5-9,13H,4H2,1-3H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,24,17,2,20,22,19,23,8,21,15,18,3,14,11,10,12,4,9,7,13,5,6,16/E:(5,6)(7,8)(22,23)/rA:24cCCCCOO-NCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;d4;s4;s3;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s15;s14;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N2O3S- |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -30.1689 |
Area: | 523.664 |
Solvation: | -43.2605 |
Coulombic: | -24.4046 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.405 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.12 |
LogP (Chemaxon): | 3.66 |
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 |
---|