Molecule

ID:5858

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₅O₂
Molecular Mass
339.39164
Exact Mass
339.16952494
Charge
0
InChI
InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)
InChIKey
RFSDQDHHBKYQOD-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
Isomeric Smiles
c1(nc(OCC2CCCCC2)c2nc[nH]c2n1)Nc1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
8.947113
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.932058
LogD (pH = 7.4)
4.038736
Log P
4.0696716
Molar Refractivity
94.5202
Polarizability
36.383278
Polar Surface Area
95.95
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.28
LOG S
-3.9
Solubility (Water)
4.26e-02 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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