Molecule

ID:6203

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂O₂
Molecular Mass
258.35538
Exact Mass
258.16197994
Charge
0
InChI
InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
InChIKey
BBZPJHFECDCNGT-BPUTZDHNSA-N
Canonic Smiles
CC1=CC[C@H]2C[C@@H]1[C@H](OC2(C)C)c1ccc(cc1)O
Isomeric Smiles
C1[C@H]2C(=CC[C@@H]1C(C)(C)O[C@@H]2c1ccc(O)cc1)C
Calculated Properties
JChem
Acid pKa
9.471951
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.744924
LogD (pH = 7.4)
3.7413273
Log P
3.74497
Molar Refractivity
77.6158
Polarizability
30.18808
Polar Surface Area
29.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.76
LOG S
-3.86
Solubility (Water)
3.55e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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