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Common name


carvacrol

Formula


C10H14O

CAS


499-75-2

IUPAC name


2-methyl-5-(1-methylethyl)phenol

SMILES


CC(C)c1ccc(C)c(c1)O

INCHI


InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

Physicochemical Properties

Molecular weight:

150.218

Molar refractivity:

49.891

Num. bonds:

11

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

11

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

0

Num. H-bond donors:

1

Complexity of system:

11.01

Lipophilicity

ALogP:

1.664

MLogP:

2.45

XLogP:

2.487

Water Solubility

CLogS:

-2.559

Geometric

PPSA-1:

289.421

PNSA-1:

125.753

RPCS:

3.842

RNCS:

17.597

THSA:

365.796

TPSA:

49.378

RHSA:

0.881

RPSA:

0.119

Electrostatic

RPCG:

0.293

RNCG:

0.485

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.091

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

20.23
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.627

QEI:

0.478

Gau:

4.089