Molecule

ID:60321

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O
Molecular Mass
167.20832
Exact Mass
167.10586205
Charge
0
InChI
InChI=1S/C8H13N3O/c1-3-4-11-6(2)5-7(10-11)8(9)12/h5H,3-4H2,1-2H3,(H2,9,12)
InChIKey
RAPOJNFIMBEJRG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1CCC)C(=O)N
Isomeric Smiles
n1(c(cc(n1)C(=O)N)C)CCC
Calculated Properties
JChem
Acid pKa
13.791449
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.716484
LogD (pH = 7.4)
0.71648824
Log P
0.7164882
Molar Refractivity
58.0901
Polarizability
17.209398
Polar Surface Area
60.91
Rotatable Bonds
3
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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