Molecule

ID:3320

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅O₂
Molecular Mass
235.24252
Exact Mass
235.10692468
Charge
0
InChI
InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)
InChIKey
BEXUQVHWMLPYKY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)C)COc1nc(N)nc2c1[nH]cn2
Isomeric Smiles
c1(nc2c(c(n1)OCC(=O)C(C)C)[nH]cn2)N
Calculated Properties
JChem
Acid pKa
10.185938
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.99712753
LogD (pH = 7.4)
0.99811685
Log P
0.9987755
Molar Refractivity
63.4658
Polarizability
23.35684
Polar Surface Area
106.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.62
LOG S
-2.17
Solubility (Water)
1.58e+00 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