Molecule

ID:120614

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c12-4-3-11-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,11-12H,3-4,6-7H2
InChIKey
MDPPSAHGELKXFL-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1ccc2c(c1)OCO2
Isomeric Smiles
c12c(OCO1)ccc(c2)CNCCO
Calculated Properties
JChem
Acid pKa
15.601628
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5514345
LogD (pH = 7.4)
-1.0483576
Log P
0.4647261
Molar Refractivity
51.3652
Polarizability
20.468237
Polar Surface Area
50.72
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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