Molecule

ID:101427

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-13-9-10-4-3-5-11(8-10)12-6-7-15(2)14-12/h3-8,13H,9H2,1-2H3
InChIKey
QTPPVJGJXALONT-UHFFFAOYSA-N
Canonic Smiles
CNCc1cccc(c1)c1ccn(n1)C
Isomeric Smiles
n1c(ccn1C)c1cc(CNC)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2046565
LogD (pH = 7.4)
-0.2664385
Log P
1.9925303
Molar Refractivity
72.9736
Polarizability
25.12881
Polar Surface Area
29.85
Rotatable Bonds
3
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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