Chemical ID: 6877137

CCC(C(=O)[O-])n1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
Chemical ID:
6877137
Name [?]:
2-[7-(3,4-dimethoxyphenyl)-5-oxo-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(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C18H18N2O5S/c1-4-12(18(22)23)20-9-19-16-15(17(20)21)11(8-26-16)10-5-6-13(24-2)14(7-10)25-3/h5-9,12H,4H2,1-3H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,26,24,2,18,19,22,15,8,17,14,3,20,21,11,10,12,4,9,7,13,5,6,25,23,16/E:(22,23)/rA:26cCCCCOO-NCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s3;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s14;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N2O5S-
All Atoms:43
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:-32.0726
Area:553.128
Solvation:-45.9008
Coulombic:-37.9718
Bond Count [?]
All:28
Single:20
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:373.404
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.39
LogP (Chemaxon):2.69

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