Molecule

ID:67447

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-6(12)7-4-5-8(13-2)10(14-3)9(7)11/h4-5H,11H2,1-3H3
InChIKey
VJXLBTQOYLNGRO-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc(c1N)C(=O)C
Isomeric Smiles
C(=O)(C)c1c(c(c(cc1)OC)OC)N
Calculated Properties
JChem
Acid pKa
16.296528
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0363688
LogD (pH = 7.4)
1.0366216
Log P
1.0366249
Molar Refractivity
54.0876
Polarizability
20.257807
Polar Surface Area
61.55
Rotatable Bonds
3
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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