Molecule

ID:48321

General Information
Structure
Molecular Formula
C₉H₁₅N₃O
Molecular Mass
181.2349
Exact Mass
181.12151212
Charge
0
InChI
InChI=1S/C9H15N3O/c1-2-12(5-6-13)9-4-3-8(10)7-11-9/h3-4,7,13H,2,5-6,10H2,1H3
InChIKey
BERSOJVFSIDLOU-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cn1)N)CC
Isomeric Smiles
n1c(N(CCO)CC)ccc(c1)N
Calculated Properties
JChem
Acid pKa
15.576608
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8435077
LogD (pH = 7.4)
0.18923353
Log P
0.29585478
Molar Refractivity
54.3845
Polarizability
19.695602
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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