Molecule

ID:5702

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅
Molecular Mass
203.24372
Exact Mass
203.11709544
Charge
0
InChI
InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3
InChIKey
BEPGTHDUUROBHM-UHFFFAOYSA-N
Canonic Smiles
CC(=CCn1cnc(c2c1ncn2)N)C
Isomeric Smiles
CC(=CCn1c2c(c(N)nc1)ncn2)C
Calculated Properties
JChem
Acid pKa
18.176271
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0433776
LogD (pH = 7.4)
1.053775
Log P
1.0539094
Molar Refractivity
60.6142
Polarizability
22.298094
Polar Surface Area
69.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.06
LOG S
-2.68
Solubility (Water)
4.24e-01 g/l
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