AFC001872

[object Object]
NameScopoletin
Mol. formulaC10H8O4
CAS registry number92-61-5
Mol. weight192.1685

Representations

AFC idAFC001872
NameScopoletin
IUPAC name
InChIInChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChIKeyRODXRVNMMDRFIK-UHFFFAOYSA-N
Canonical SMILES (CDK)COC1=CC2=C(C=C1O)OC(=O)C=C2
Deep SMILESCOC=CC=CC=C6O)))OC=O)C=C6
Murcko FrameworkO1c2ccccc2C=CC1

Molecular Properties

Total atom number14
Heavy atom number14
Bond count15
Number of carbons10
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

Alogp0.08
Alogp20.01
Apol 26.1423
Bpol 13.5357
EccentricConnectivityIndexDescriptor 169
FmfDescriptor 0.7143
Fsp3 0.1
FragmentComplexityDescriptor 347.04
PetitjeanNumber 0
LipinskiRuleOf5Failures 0
WienerPathNumber
Xlogp 0.702
ZagrebIndex 72
TopoPSA 55.76

Cross References

DatabaseExternal link
KEGG
ChEBI
PubChem
HMDB
FooDB

Synonyms

"gelseminic acid;7-hydroxy-6-methoxy-2H-chromen-2-one;6-methylesculetin"