Molecule

ID:60307

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c8-5-4-7-3-1-2-6-7/h1-3,8H,4-5H2
InChIKey
DXFBKDSQMUFYLD-UHFFFAOYSA-N
Canonic Smiles
OCCn1cccn1
Isomeric Smiles
n1(cccn1)CCO
Calculated Properties
JChem
Acid pKa
15.398184
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.28912604
LogD (pH = 7.4)
-0.28899777
Log P
-0.28899613
Molar Refractivity
41.2537
Polarizability
11.376858
Polar Surface Area
38.05
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
No Data Available
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Molecule Details
References
Bioactivity
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