Molecule

ID:25175

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃
Molecular Mass
257.37392
Exact Mass
257.18919775
Charge
0
InChI
InChI=1S/C16H23N3/c1-10-3-8-14-15(11(10)2)19-16(18-14)13-6-4-12(9-17)5-7-13/h3,8,12-13H,4-7,9,17H2,1-2H3,(H,18,19)
InChIKey
RUNYFSNGZSEYBT-UHFFFAOYSA-N
Canonic Smiles
NCC1CCC(CC1)c1nc2c([nH]1)ccc(c2C)C
Isomeric Smiles
n1c([nH]c2c1c(c(cc2)C)C)C1CCC(CC1)CN
Calculated Properties
JChem
Acid pKa
13.150834
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.7343556
LogD (pH = 7.4)
0.64659864
Log P
3.3443263
Molar Refractivity
78.7516
Polarizability
31.845213
Polar Surface Area
54.7
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
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References
Bioactivity
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