Molecule

ID:28438

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₅
Molecular Mass
303.36108
Exact Mass
303.14839557
Charge
0
InChI
InChI=1S/C18H17N5/c1-2-15(17-8-9-20-18(17)3-1)10-21-16-6-4-14(5-7-16)11-23-13-19-12-22-23/h1-9,12-13,20-21H,10-11H2
InChIKey
MUZLJUFEIQJTBS-UHFFFAOYSA-N
Canonic Smiles
c1cc(CNc2ccc(cc2)Cn2cncn2)c2c(c1)[nH]cc2
Isomeric Smiles
n1cnn(c1)Cc1ccc(NCc2c3c([nH]cc3)ccc2)cc1
Calculated Properties
JChem
Acid pKa
16.340569
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7219148
LogD (pH = 7.4)
2.7349045
Log P
2.7350726
Molar Refractivity
104.641
Polarizability
35.417923
Polar Surface Area
58.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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