Molecule

ID:125664

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c1-7(11)6-13-10-4-9(14)3-2-8(10)5-12-13/h2-5,7,14H,6,11H2,1H3
InChIKey
WBYHTZYHAFNBKW-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1ncc2c1cc(O)cc2)N
Isomeric Smiles
CC(N)Cn1ncc2ccc(O)cc12
Calculated Properties
JChem
Acid pKa
9.277995
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2711363
LogD (pH = 7.4)
-1.5311135
Log P
-0.06094858
Molar Refractivity
65.6386
Polarizability
22.22311
Polar Surface Area
64.07
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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