Molecule

ID:1809

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃
Molecular Mass
177.2462
Exact Mass
177.1265975
Charge
0
InChI
InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
InChIKey
RODUKNYOEVZQPR-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)CNC(=N)C
Isomeric Smiles
c1c(cccc1CNC(=N)C)CN
Calculated Properties
JChem
LogD (pH = 7.4)
-4.09
LogD (pH = 5.5)
-5.21
Log P
0.17
Rotatable Bonds
3
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
12.16
Polar Surface Area
61.90
Polarizability
20.60
Molar Refractivity
64.92
LOG S
-1.21
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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