Molecule

ID:18664

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₃
Molecular Mass
200.23494
Exact Mass
200.11609238
Charge
0
InChI
InChI=1S/C9H16N2O3/c1-6(2)11-4-3-10-9(14)7(11)5-8(12)13/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)
InChIKey
NJZMHNHROHOKDK-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCNC(=O)C1CC(=O)O)C
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
3.587527
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.0185354
LogD (pH = 7.4)
-3.2158346
Log P
-3.0230637
Molar Refractivity
50.5193
Polarizability
19.891874
Polar Surface Area
69.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
4
H Donor
2
Log P
-1.05
LOG S
-1.07
Polar Surface Area
69.64
Rotatable Bonds
3
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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