Molecule

ID:3339

General Information
Structure
Molecular Formula
C₈H₁₅NO₄
Molecular Mass
189.209
Exact Mass
189.10010797
Charge
0
InChI
InChI=1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1
InChIKey
LFMOJNDZFCHHPV-SSDOTTSWSA-N
Canonic Smiles
O=CN(C[C@H](C(=O)O)CC(C)C)O
Isomeric Smiles
CC(C[C@H](CN(C=O)O)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.3949714
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5609921
LogD (pH = 7.4)
-2.3502414
Log P
0.57564604
Molar Refractivity
45.7458
Polarizability
17.929016
Polar Surface Area
77.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.15
LOG S
-1.09
Solubility (Water)
1.55e+01 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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