Molecule

ID:2146

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₅O
Molecular Mass
247.29628
Exact Mass
247.14331019
Charge
0
InChI
InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
InChIKey
MWGXGTJJAOZBNW-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
Isomeric Smiles
n1c(nc2c(c1OCC1CCCCC1)nc[nH]2)N
Calculated Properties
JChem
Acid pKa
8.976012
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.1042259
LogD (pH = 7.4)
2.0941765
Log P
2.1043854
Molar Refractivity
68.7535
Polarizability
26.193848
Polar Surface Area
89.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.15
LOG S
-2.47
Solubility (Water)
8.29e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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