Molecule

ID:5595

General Information
Structure
MolImage
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,(H3,24,25,26,27,28,29)
InChIKey
NVMCVWOODOWOLT-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)Nc1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)cccc2
Isomeric Smiles
c1ccc2c(c1)c(Nc1cc(C3CC3)[nH]n1)nc(n2)Nc1ccc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
11.996727
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
4.7683187
LogD (pH = 7.4)
4.7954593
Log P
4.795827
Molar Refractivity
112.6633
Polarizability
42.547676
Polar Surface Area
102.31
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.91
LOG S
-4.26
Solubility (Water)
2.11e-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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