Molecule

ID:102491

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₃
Molecular Mass
188.22424
Exact Mass
188.11609238
Charge
0
InChI
InChI=1S/C8H16N2O3/c1-2-3-4-6(8(12)13)10-7(11)5-9/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)
InChIKey
XVUIZOUTLADVIH-UHFFFAOYSA-N
Canonic Smiles
CCCCC(C(=O)O)NC(=O)CN
Isomeric Smiles
O=C(NC(C(=O)O)CCCC)CN
Calculated Properties
JChem
Acid pKa
3.8934553
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.5401795
LogD (pH = 7.4)
-2.598995
Log P
-2.536207
Molar Refractivity
47.0268
Polarizability
18.775614
Polar Surface Area
92.42
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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