Molecule

ID:4042

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₅O
Molecular Mass
283.32838
Exact Mass
283.14331019
Charge
0
InChI
InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)
InChIKey
CPLGZXQPPYRNRC-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)(C)C
Isomeric Smiles
CC(C)(C)n1nc(c2c1ncnc2N)c1cc(ccc1)O
Calculated Properties
JChem
Acid pKa
9.536038
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3592085
LogD (pH = 7.4)
2.3508012
Log P
2.412937
Molar Refractivity
93.4706
Polarizability
32.17762
Polar Surface Area
89.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.52
LOG S
-2.94
Solubility (Water)
3.25e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation