Molecule

ID:116996

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5,10H,6-7H2,1H3
InChIKey
NIGIGWPNXVNZRK-UHFFFAOYSA-N
Canonic Smiles
COCCOc1ccc(cc1)O
Isomeric Smiles
c1(ccc(cc1)OCCOC)O
Calculated Properties
JChem
Acid pKa
9.922115
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4650174
LogD (pH = 7.4)
1.4637376
Log P
1.4650338
Molar Refractivity
45.5456
Polarizability
17.829899
Polar Surface Area
38.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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