Chemical ID: 5700255

CC(C[NH+]1CCOCC1)OC(=O)C2c3ccccc3Oc4c2cccc4
Chemical ID:
5700255
Name [?]:
[1-methyl-2-(1-oxa-4-azoniacyclohex-4-yl)ethyl] 9H-xanthene-9-carboxylate
SMILES [?]:
CC(C[NH+]1CCOCC1)OC(=O)C2c3ccccc3Oc4c2cccc4
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C21H24NO4+
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:-21.8446
Area:553.99
Solvation:-35.6944
Coulombic:-1.80881
Bond Count [?]
All:29
Single:22
Double:7
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:354.42
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.81
LogP (Chemaxon):2.92

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