Molecule

ID:32478

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-10(13-3-4-14-10)8-5-9(12-2)7-11-6-8/h5-7H,3-4H2,1-2H3
InChIKey
VTTGCKBXEWCPPS-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)C1(C)OCCO1
Isomeric Smiles
c1(cncc(c1)C1(C)OCCO1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.81328094
LogD (pH = 7.4)
0.8289153
Log P
0.8291192
Molar Refractivity
50.7653
Polarizability
19.984867
Polar Surface Area
40.58
Rotatable Bonds
2
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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