Chemical ID: 6891926

Cc1c(sc2c1c(=O)n(cn2)CC(=O)OCCOC)C
Chemical ID:
6891926
Name [?]:
2-methoxyethyl 2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)acetate
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)CC(=O)OCCOC)C
InChi [?]:
InChI=1/C13H16N2O4S/c1-8-9(2)20-12-11(8)13(17)15(7-14-12)6-10(16)19-5-4-18-3/h7H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,19,17,16,12,10,2,3,13,6,5,7,11,9,14,8,18,15,4/rA:20nCCCSCCCONCNCCOOCCOCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;d13;s13;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16N2O4S
All Atoms:36
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:7.40665
Area:491.417
Solvation:-4.87878
Coulombic:-47.1082
Bond Count [?]
All:21
Single:16
Double:5
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:296.343
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:-0.3
LogP (Chemaxon):0.84

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