Molecule

ID:79682

General Information
Structure
Molecular Formula
C₁₂H₂₂O₃
Molecular Mass
214.30128
Exact Mass
214.15689456
Charge
0
InChI
InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11-/m0/s1
InChIKey
CILPHQCEVYJUDN-AXFHLTTASA-N
Canonic Smiles
C[C@H]1CC[C@@H]([C@H](C1)OCC(=O)O)C(C)C
Isomeric Smiles
O([C@@H]1[C@H](CC[C@@H](C1)C)C(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.499642
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.744947
LogD (pH = 7.4)
-0.02388805
Log P
2.785383
Molar Refractivity
58.2811
Polarizability
23.31536
Polar Surface Area
46.53
Rotatable Bonds
4
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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