Molecule

ID:48511

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O
Molecular Mass
181.2349
Exact Mass
181.12151212
Charge
0
InChI
InChI=1S/C9H15N3O/c1-2-12(6-7-13)9-8(10)4-3-5-11-9/h3-5,13H,2,6-7,10H2,1H3
InChIKey
DRJVOKYGJZUUHZ-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ncccc1N)CC
Isomeric Smiles
c1(ncccc1N)N(CCO)CC
Calculated Properties
JChem
Acid pKa
15.57653
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9051054
LogD (pH = 7.4)
0.15974386
Log P
0.29585478
Molar Refractivity
54.3845
Polarizability
19.696947
Polar Surface Area
62.38
Rotatable Bonds
4
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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