Molecule

ID:113762

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃
Molecular Mass
279.37944
Exact Mass
279.17354769
Charge
0
InChI
InChI=1S/C18H21N3/c1-13-5-6-18-17(10-13)16(14(2)21-18)7-9-20-12-15-4-3-8-19-11-15/h3-6,8,10-11,20-21H,7,9,12H2,1-2H3
InChIKey
BKOKPJIJJGKIAA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(CCNCc1cccnc1)c([nH]2)C
Isomeric Smiles
[nH]1c(c(c2c1ccc(c2)C)CCNCc1cnccc1)C
Calculated Properties
JChem
Acid pKa
17.51219
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.049898434
LogD (pH = 7.4)
0.9637609
Log P
3.1388013
Molar Refractivity
87.7941
Polarizability
34.827526
Polar Surface Area
40.71
Rotatable Bonds
5
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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