Molecule

ID:25170

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃
Molecular Mass
243.34734
Exact Mass
243.17354769
Charge
0
InChI
InChI=1S/C15H21N3/c1-10-2-7-13-14(8-10)18-15(17-13)12-5-3-11(9-16)4-6-12/h2,7-8,11-12H,3-6,9,16H2,1H3,(H,17,18)
InChIKey
HVMIDSJYEROFEC-UHFFFAOYSA-N
Canonic Smiles
NCC1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)C1CCC(CC1)CN
Calculated Properties
JChem
Acid pKa
12.673248
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.0679553
LogD (pH = 7.4)
0.17278907
Log P
2.8309047
Molar Refractivity
73.7104
Polarizability
30.079786
Polar Surface Area
54.7
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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