Molecule

ID:4636

General Information
Structure
Molecular Formula
C₁₉H₁₇N₅O
Molecular Mass
331.37118
Exact Mass
331.14331019
Charge
0
InChI
InChI=1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2
InChIKey
RBLKWWBHDUBPFN-UHFFFAOYSA-N
Canonic Smiles
OCc1cnn2c1nc(cc2NCc1cccnc1)c1ccccc1
Isomeric Smiles
c1(c2n(nc1)c(cc(n2)c1ccccc1)NCc1cnccc1)CO
Calculated Properties
JChem
Acid pKa
14.543741
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9137975
LogD (pH = 7.4)
1.9865389
Log P
1.9875684
Molar Refractivity
107.2565
Polarizability
37.475586
Polar Surface Area
75.34
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.47
LOG S
-4.03
Solubility (Water)
3.08e-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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