Molecule

ID:48432

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃O
Molecular Mass
193.2456
Exact Mass
193.12151212
Charge
0
InChI
InChI=1S/C10H15N3O/c11-6-8-2-1-4-12-10(8)13-5-3-9(14)7-13/h1-2,4,9,14H,3,5-7,11H2
InChIKey
FOUOXAPKPYQCSH-UHFFFAOYSA-N
Canonic Smiles
NCc1cccnc1N1CCC(C1)O
Isomeric Smiles
N1(c2c(CN)cccn2)CC(CC1)O
Calculated Properties
JChem
Acid pKa
14.829894
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.0193515
LogD (pH = 7.4)
-1.5047618
Log P
-0.15805693
Molar Refractivity
55.9755
Polarizability
21.188814
Polar Surface Area
62.38
Rotatable Bonds
2
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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