Chemical ID: 6875335

CCC(C(=O)[O-])n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue