Molecule

ID:11710

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c9-4-7(10)5-11-6-8-2-1-3-12-8/h1-3,7,10H,4-6,9H2
InChIKey
QRELYEUKSFYFRQ-UHFFFAOYSA-N
Canonic Smiles
NCC(COCc1ccco1)O
Isomeric Smiles
c1cc(oc1)COCC(CN)O
Calculated Properties
JChem
Acid pKa
14.114189
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.5086536
LogD (pH = 7.4)
-2.5917306
Log P
-0.51804954
Molar Refractivity
43.9283
Polarizability
17.424103
Polar Surface Area
68.62
Rotatable Bonds
5
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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