Molecule

ID:5958

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
InChIKey
IRHAIEVALGHVLW-NTEUORMPSA-N
Canonic Smiles
O=C(CC(C)(C)C)O/N=C/c1ccc(cc1)O
Isomeric Smiles
Oc1ccc(cc1)/C=N/OC(=O)CC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.998321
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2663026
LogD (pH = 7.4)
3.255976
Log P
3.2667263
Molar Refractivity
65.8477
Polarizability
25.304289
Polar Surface Area
58.89
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.12
LOG S
-3.67
Solubility (Water)
5.06e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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