Molecule

ID:5486

General Information
Structure
Molecular Formula
C₂₂H₁₉N₇
Molecular Mass
381.43316
Exact Mass
381.17019364
Charge
0
InChI
InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-
InChIKey
AWMNWCNUTIFHRJ-JLPGSUDCSA-N
Canonic Smiles
N#CCC1C=C/C(=N/c2nc(Nc3n[nH]c(c3)C3CC3)c3c(n2)cccc3)/C=C1
Isomeric Smiles
C1CC1c1cc(n[nH]1)Nc1nc(nc2c1cccc2)/N=C\1/C=CC(C=C1)CC#N
Calculated Properties
JChem
Acid pKa
10.414514
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
4.7969
LogD (pH = 7.4)
4.801373
Log P
4.8018527
Molar Refractivity
116.8061
Polarizability
42.3804
Polar Surface Area
102.64
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.44
LOG S
-4.3
Solubility (Water)
1.93e-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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