Molecule

ID:67631

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₃
Molecular Mass
187.23618
Exact Mass
187.12084341
Charge
0
InChI
InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t7-/m1/s1
InChIKey
NPDKTSLVWGFPQG-SSDOTTSWSA-N
Canonic Smiles
CC(C[C@@H](CC(=O)O)CC(=O)N)C
Isomeric Smiles
C(=O)(C[C@H](CC(C)C)CC(=O)N)O
Calculated Properties
JChem
Acid pKa
4.744309
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.122869715
LogD (pH = 7.4)
-1.8998224
Log P
0.7023186
Molar Refractivity
48.2594
Polarizability
19.073683
Polar Surface Area
80.39
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
Navigation
CAS 181289-33-8|(3R)-3-(carbamoylmethyl)-5-methylhexanoic acid|(3R)-3-(carbamoylmethyl)-5-methylhexanoic acid|R-(-)-3-(Carbamoylmethyl)-5-methylhexanoic acid|(R)-3-(2-Amino-2-oxoethyl)-5-methylhexan... | Molfinder