Molecule

ID:88134

General Information
Structure
Molecular Formula
C₁₀H₁₇N₃O₂
Molecular Mass
211.26088
Exact Mass
211.1320768
Charge
0
InChI
InChI=1S/C10H17N3O2/c1-3-4-5-7-8(6-15-2)12-10(11)13-9(7)14/h3-6H2,1-2H3,(H3,11,12,13,14)
InChIKey
MTBAXQNZHKKRDV-UHFFFAOYSA-N
Canonic Smiles
CCCCc1c(O)nc(nc1COC)N
Isomeric Smiles
n1c(nc(c(c1COC)CCCC)O)N
Calculated Properties
JChem
Acid pKa
13.184294
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9948485
LogD (pH = 7.4)
1.9948628
Log P
1.9948637
Molar Refractivity
59.5522
Polarizability
21.970634
Polar Surface Area
81.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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