Molecule

ID:18389

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c1-2-13-9-4-3-7(11)5-8(9)12-10(13)6-14/h3-5,14H,2,6,11H2,1H3
InChIKey
RNKNIORROVYSFT-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c(n1CC)ccc(c2)N
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)CC)CO
Calculated Properties
JChem
Acid pKa
13.995092
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.33049643
LogD (pH = 7.4)
0.2957633
Log P
0.31687874
Molar Refractivity
55.4571
Polarizability
21.840286
Polar Surface Area
64.07
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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