Molecule

ID:112006

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1
InChIKey
NMPPJJIBQQCOOI-VIFPVBQESA-N
Canonic Smiles
COC(=O)[C@H](Cc1ccccc1)O
Isomeric Smiles
c1(C[C@@H](C(=O)OC)O)ccccc1
Calculated Properties
JChem
Acid pKa
12.617171
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3303909
LogD (pH = 7.4)
1.3303883
Log P
1.3303909
Molar Refractivity
48.2279
Polarizability
19.08211
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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