Molecule

ID:38532

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₄
Molecular Mass
203.23558
Exact Mass
203.11575803
Charge
0
InChI
InChI=1S/C9H17NO4/c1-8(2,3)14-7(13)10-9(4,5)6(11)12/h1-5H3,(H,10,13)(H,11,12)
InChIKey
MFNXWZGIFWJHMI-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)(C)C
Isomeric Smiles
CC(C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.026019
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.13836564
LogD (pH = 7.4)
-1.7978042
Log P
1.346152
Molar Refractivity
50.0836
Polarizability
19.816086
Polar Surface Area
75.63
Rotatable Bonds
4
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