Molecule

ID:2131

General Information
Structure
Molecular Formula
C₁₀H₁₆N₆O₃
Molecular Mass
268.27244
Exact Mass
268.1283884
Charge
0
InChI
InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)
InChIKey
XYCDSKWPYZSIDU-UHFFFAOYSA-N
Canonic Smiles
OCC(NCCn1cnc2c1c(=O)[nH]c(n2)N)CO
Isomeric Smiles
Nc1nc2c(n(CCNC(CO)CO)cn2)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
10.724389
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-5.525267
LogD (pH = 7.4)
-3.954775
Log P
-2.6593807
Molar Refractivity
69.2104
Polarizability
25.009277
Polar Surface Area
137.79
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.81
LOG S
-1.49
Solubility (Water)
8.59e+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