Molecule

ID:103189

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅O₂
Molecular Mass
235.24252
Exact Mass
235.10692468
Charge
0
InChI
InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1
InChIKey
WVXRAFOPTSTNLL-NKWVEPMBSA-N
Canonic Smiles
OC[C@@H]1CC[C@@H](O1)n1cnc2c1ncnc2N
Isomeric Smiles
n1c2c(ncnc2n(c1)[C@@H]1O[C@@H](CC1)CO)N
Calculated Properties
JChem
LogD (pH = 7.4)
-0.48
LogD (pH = 5.5)
-0.61
Log P
-0.48
Rotatable Bonds
2
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
5.04
Polar Surface Area
99.08
Polarizability
23.44
Molar Refractivity
60.89
LOG S
-1.53
Data Source
Names and Identifiers
Registration numbers
Properties
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