Molecule

ID:5871

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃N₅O
Molecular Mass
289.37602
Exact Mass
289.19026038
Charge
0
InChI
InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)
InChIKey
JABXNQUXGJTKRO-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc2c([nH]1)nc(nc2OCC1CCCCC1)N)C
Isomeric Smiles
Nc1nc(c2c(n1)[nH]c(C(C)C)n2)OCC1CCCCC1
Calculated Properties
JChem
Acid pKa
9.347085
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.1778865
LogD (pH = 7.4)
3.442189
Log P
3.470972
Molar Refractivity
82.3956
Polarizability
31.630096
Polar Surface Area
89.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.35
LOG S
-3.46
Solubility (Water)
1.00e-01 g/l
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
References
Bioactivity
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