Name | Isoscopoletin |
Wikidata | Q27155412 |
Mol. formula | C10H8O4 |
CAS registry number | - |
Mol. weight | 192.1685 |
Temporary LOTUS id | LTS0157758 |
Name | Isoscopoletin |
Canonical SMILES | COc1cc2oc(=O)ccc2cc1O |
2D SMILES | COc1cc2oc(=O)ccc2cc1O |
IUPAC name | 6-hydroxy-7-methoxy-2H-chromen-2-one |
InChI | InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 |
InChIKey | SYTYLPHCLSSCOJ-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O1c2ccccc2C=CC1 |
Pathway | Superclass | Class |
Shikimates and Phenylpropanoids | Coumarins | Simple coumarins |
Total atom number | 22 |
Heavy atom number | 14 |
Bond count | 15 |
Number of carbons | 10 |
Minimal number of rings | 2 |
Maximal number of rings | 3 |
NP-likeness score | 1 |
Alogp | 1.89 |
Alogp2 | 3.56 |
Apol | 26.1423 |
Bpol | 13.5357 |
EccentricConnectivityIndexDescriptor | 165 |
FmfDescriptor | 0.7143 |
Fsp3 | 0.1 |
FragmentComplexityDescriptor | 347.04 |
PetitjeanNumber | 0.4286 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 287 |
Xlogp | 1.891 |
ZagrebIndex | 72 |
TopoPSA | 59.67 |