Molecule

ID:4793

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂N₄O
Molecular Mass
358.43628
Exact Mass
358.17936134
Charge
0
InChI
InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
InChIKey
JPENSYBRTSIYGO-AWEZNQCLSA-N
Canonic Smiles
COc1cc(cc(c1)c1ccccc1)[C@H](C#Cc1c(C)nc(nc1N)N)C
Isomeric Smiles
c1ccccc1c1cc(cc(c1)OC)[C@@H](C)C#Cc1c(C)nc(N)nc1N
Calculated Properties
JChem
Acid pKa
17.613419
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.5761676
LogD (pH = 7.4)
3.8941014
Log P
4.1387086
Molar Refractivity
108.4912
Polarizability
41.932014
Polar Surface Area
87.05
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.98
LOG S
-4.97
Solubility (Water)
3.85e-03 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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