Molecule

ID:110660

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂O₃
Molecular Mass
274.35478
Exact Mass
274.15689456
Charge
0
InChI
InChI=1S/C17H22O3/c1-16(2)11-8-9-17(3,10-11)15(16)20-14(19)12-6-4-5-7-13(12)18/h4-7,11,15,18H,8-10H2,1-3H3
InChIKey
XQPZKMWBRDTOGK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1O)OC1C2(C)CCC(C1(C)C)C2
Isomeric Smiles
CC12CCC(C1)C(C)(C)C2OC(=O)c1ccccc1O
Calculated Properties
JChem
Acid pKa
9.715724
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.9870734
LogD (pH = 7.4)
4.985022
Log P
4.9870996
Molar Refractivity
76.9632
Polarizability
30.46829
Polar Surface Area
46.53
Rotatable Bonds
3
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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