Molecule

ID:48319

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c10-7-1-2-9(11-5-7)12-4-3-8(13)6-12/h1-2,5,8,13H,3-4,6,10H2
InChIKey
KTZANZYEZRAGNO-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(C1)c1ccc(cn1)N
Isomeric Smiles
N1(c2ncc(N)cc2)CC(CC1)O
Calculated Properties
JChem
Acid pKa
14.829908
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2484771
LogD (pH = 7.4)
-0.21790992
Log P
-0.11275132
Molar Refractivity
52.2025
Polarizability
18.97274
Polar Surface Area
62.38
Rotatable Bonds
1
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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