Molecule

ID:42816

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-13-9-4-3-7(5-8(9)11)6-10(12)14-2/h3-5H,6,11H2,1-2H3
InChIKey
IBWJSXYAZPBWQV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(c(c1)N)OC
Isomeric Smiles
c1(c(ccc(c1)CC(=O)OC)OC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7510456
LogD (pH = 7.4)
0.7700432
Log P
0.770291
Molar Refractivity
53.2983
Polarizability
20.288616
Polar Surface Area
61.55
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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