Molecule

ID:69929

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₃
Molecular Mass
159.18302
Exact Mass
159.08954328
Charge
0
InChI
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChIKey
IHYJTAOFMMMOPX-LURJTMIESA-N
Canonic Smiles
CC(=O)N[C@H](C(=O)O)C(C)C
Isomeric Smiles
C(=O)([C@@H](NC(=O)C)C(C)C)O
Calculated Properties
JChem
Acid pKa
4.112962
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.273749
LogD (pH = 7.4)
-2.9631162
Log P
0.12763052
Molar Refractivity
38.9367
Polarizability
15.423447
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation