Molecule

ID:5859

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₄O₂
Molecular Mass
312.3663
Exact Mass
312.1586259
Charge
0
InChI
InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChIKey
NNFDQABYXZBKRK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)CC#Cc1c(N)nc(nc1CC)N)OC
Isomeric Smiles
CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Calculated Properties
JChem
Acid pKa
17.598974
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.2861941
LogD (pH = 7.4)
2.5661347
Log P
2.7473285
Molar Refractivity
89.8965
Polarizability
33.46839
Polar Surface Area
96.28
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.6
LOG S
-4.24
Solubility (Water)
1.80e-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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