Molecule

ID:58289

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃O
Molecular Mass
127.14446
Exact Mass
127.07456192
Charge
0
InChI
InChI=1S/C5H9N3O/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H2,6,7,8)
InChIKey
XCRHDTCJNXTHHC-UHFFFAOYSA-N
Canonic Smiles
Nc1onc(n1)C(C)C
Isomeric Smiles
n1c(noc1N)C(C)C
Calculated Properties
JChem
Acid pKa
11.823939
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3983679
LogD (pH = 7.4)
1.3983574
Log P
1.3983731
Molar Refractivity
34.6736
Polarizability
12.085517
Polar Surface Area
64.94
Rotatable Bonds
1
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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