Molecule

ID:135255

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₆
Molecular Mass
234.2119089
Exact Mass
234.0869721
Charge
0
InChI
InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1/i10+1
InChIKey
KAJBMCZQVSQJDE-PYWYPUIGSA-N
Canonic Smiles
O=C(OC(C)(C)C)[15NH][C@H](C(=O)O)CC(=O)O
Isomeric Smiles
CC(C)(C)OC(=O)[15NH][C@@H](CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6127024
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.9101578
LogD (pH = 7.4)
-4.9665995
Log P
0.27157417
Molar Refractivity
51.4057
Polarizability
20.511183
Polar Surface Area
112.93
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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