Molecule

ID:4621

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅N₅O
Molecular Mass
375.4668
Exact Mass
375.20591045
Charge
0
InChI
InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)
InChIKey
MLSVRCGEBXIIQO-UHFFFAOYSA-N
Canonic Smiles
COCCCn1c2ccccc2c2c1cc(cc2)c1c(N)nc(nc1CC)N
Isomeric Smiles
c1(nc(nc(c1c1ccc2c(c1)n(CCCOC)c1ccccc21)CC)N)N
Calculated Properties
JChem
Acid pKa
17.179077
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.7257627
LogD (pH = 7.4)
2.9899857
Log P
3.4985588
Molar Refractivity
114.957
Polarizability
46.167866
Polar Surface Area
91.98
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.03
LOG S
-4.38
Solubility (Water)
1.58e-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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