Molecule

ID:120817

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃
Molecular Mass
243.34734
Exact Mass
243.17354769
Charge
0
InChI
InChI=1S/C15H21N3/c16-11-15(8-4-1-5-9-15)10-14-17-12-6-2-3-7-13(12)18-14/h2-3,6-7H,1,4-5,8-11,16H2,(H,17,18)
InChIKey
HRTYUSIPMFOMJS-UHFFFAOYSA-N
Canonic Smiles
NCC1(CCCCC1)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CC1(CN)CCCCC1
Calculated Properties
JChem
Acid pKa
12.492807
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.0543272
LogD (pH = 7.4)
0.31286332
Log P
2.5970666
Molar Refractivity
73.0938
Polarizability
30.163374
Polar Surface Area
54.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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