Molecule

ID:5880

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₃
Molecular Mass
200.23494
Exact Mass
200.11609238
Charge
0
InChI
InChI=1S/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKey
NVORCMBCUHQRDL-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CCCCC1)NCC(=O)O
Isomeric Smiles
C1(NC(=O)NCC(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
4.1397405
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.0151014
LogD (pH = 7.4)
-2.712767
Log P
0.3607721
Molar Refractivity
50.0348
Polarizability
19.524504
Polar Surface Area
78.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.79
LOG S
-2.03
Solubility (Water)
1.86e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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