Molecule

ID:88702

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄N₂O₃
Molecular Mass
162.18696
Exact Mass
162.10044232
Charge
0
InChI
InChI=1S/C6H12N2O2.H2O/c9-6(10)5-8-3-1-7-2-4-8;/h7H,1-5H2,(H,9,10);1H2
InChIKey
XQZJPHXZNNGXHO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CCNCC1.O
Isomeric Smiles
OC(=O)CN1CCNCC1.O
Calculated Properties
JChem
Acid pKa
1.7532312
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.6962945
LogD (pH = 7.4)
-3.4880877
Log P
-3.4920206
Molar Refractivity
36.8281
Polarizability
14.650133
Polar Surface Area
52.57
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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