Chemical ID: 6842467

Cc1cc([nH+]c2c1c(c(s2)C(=O)Nc3cccc(c3)C(=O)OC(C)C)N)C
Chemical ID:
6842467
Name [?]:
isopropyl 3-[(7-amino-3,5-dimethyl-9-thia-2-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)carbonylamino]benzoate
SMILES [?]:
Cc1cc([nH+]c2c1c(c(s2)C(=O)Nc3cccc(c3)C(=O)OC(C)C)N)C
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C20H22N3O3S+
All Atoms:49
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-18.4102
Area:605.425
Solvation:-33.5458
Coulombic:-49.9909
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:384.473
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.7
LogP (Chemaxon):3.82

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