Molecule

ID:6163

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃N₅O
Molecular Mass
373.45092
Exact Mass
373.19026038
Charge
0
InChI
InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
InChIKey
KWEFZSZCLBHIEQ-YYADALCUSA-N
Canonic Smiles
O/N=C/1\CCc2c1ccc(c2)c1cn(nc1c1ccncc1)C1CCNCC1
Isomeric Smiles
C1(n2nc(c3ccncc3)c(c3ccc4c(c3)CC/C/4=N\O)c2)CCNCC1
Calculated Properties
JChem
Acid pKa
8.3714695
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.7972132
LogD (pH = 7.4)
0.28114328
Log P
1.1530695
Molar Refractivity
120.3507
Polarizability
44.248333
Polar Surface Area
75.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.39
LOG S
-3.98
Solubility (Water)
3.87e-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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