Molecule

ID:114055

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c7-3-5-9-6(10)2-1-4-8-9/h1-2,4H,3,5,7H2
InChIKey
WCTKTNLZDXKQNS-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncccc1=O
Isomeric Smiles
n1(c(=O)cccn1)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-4.0171423
LogD (pH = 7.4)
-2.668853
Log P
-1.1262804
Molar Refractivity
38.8074
Polarizability
14.289464
Polar Surface Area
58.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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