Molecule

ID:935

General Information
Structure
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Molecular Formula
C₁₁H₁₇NO₃
Molecular Mass
211.25758
Exact Mass
211.12084341
Charge
0
InChI
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
InChIKey
JWZZKOKVBUJMES-UHFFFAOYSA-N
Canonic Smiles
CC(NCC(c1ccc(c(c1)O)O)O)C
Isomeric Smiles
OC(CNC(C)C)c1cc(O)c(O)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.99
LogD (pH = 5.5)
-2.10
Log P
0.24
Rotatable Bonds
4
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.96
Polar Surface Area
72.72
Polarizability
23.12
Molar Refractivity
58.40
LOG S
-0.69
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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