Chemical ID: 6886422

Cc1nc2c(cc(s2)c3ccccc3)c(=O)n1C(C)C(=O)[O-]
Chemical ID:
6886422
Name [?]:
2-(3-methyl-5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)propanoate
SMILES [?]:
Cc1nc2c(cc(s2)c3ccccc3)c(=O)n1C(C)C(=O)[O-]
InChi [?]:
InChI=1/C16H14N2O3S/c1-9(16(20)21)18-10(2)17-14-12(15(18)19)8-13(22-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:19,1,12,11,13,10,14,6,18,2,9,5,7,4,15,20,3,17,16,21,22,8/E:(4,5)(6,7)(20,21)/rA:22cCCNCCCCSCCCCCCCONCCCOO-/rB:s1;d2;s3;d4;s5;d6;s4s7;s7;s9;d10;s11;d12;d9s13;s5;d15;s2s15;s17;s18;s18;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13N2O3S-
All Atoms:35
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:-32.1982
Area:488.395
Solvation:-44.4081
Coulombic:-20.0983
Bond Count [?]
All:24
Single:16
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:313.352
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.38
LogP (Chemaxon):2.76

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