Temporary LOTUS id | LTS0033696 |
Name | Anethole |
Canonical SMILES | C/C=C/c1ccc(OC)cc1 |
2D SMILES | CC=Cc1ccc(OC)cc1 |
IUPAC name | 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene |
InChI | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ |
InChIKey | RUVINXPYWBROJD-ONEGZZNKSA-N |
Deep SMILES | could not be computed |
Murcko Framework | c1ccccc1 |
Pathway | Superclass | Class |
Shikimates and Phenylpropanoids | Phenylpropanoids (C6-C3) | Cinnamic acids and derivatives |
Total atom number | 23 |
Heavy atom number | 11 |
Bond count | 11 |
Number of carbons | 10 |
Minimal number of rings | 1 |
Maximal number of rings | 1 |
NP-likeness score | 1 |
Alogp | 2.77 |
Alogp2 | 7.66 |
Apol | 26.4035 |
Bpol | 15.0345 |
EccentricConnectivityIndexDescriptor | 125 |
FmfDescriptor | 0.5455 |
Fsp3 | 0.2 |
FragmentComplexityDescriptor | 419.01 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 170 |
Xlogp | 3.398 |
ZagrebIndex | 48 |
TopoPSA | 9.23 |