Molecule

ID:127856

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈O₃
Molecular Mass
246.30162
Exact Mass
246.12559444
Charge
0
InChI
InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1
InChIKey
NICJCIQSJJKZAH-AWEZNQCLSA-N
Canonic Smiles
OCC1=C(C)C=C2C1=C(C)C1([C@@](C2=O)(C)O)CC1
Isomeric Smiles
O=C1C2=CC(=C(C2=C(C2([C@]1(O)C)CC2)C)CO)C
Calculated Properties
JChem
Acid pKa
12.765375
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6721893
LogD (pH = 7.4)
0.6721875
Log P
0.67218935
Molar Refractivity
70.9055
Polarizability
26.758808
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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