Molecule

ID:37123

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₅O
Molecular Mass
169.18444
Exact Mass
169.09636
Charge
0
InChI
InChI=1S/C6H11N5O/c1-11(2)5-8-4(7)9-6(10-5)12-3/h1-3H3,(H2,7,8,9,10)
InChIKey
CWGBAMKHDKOACR-UHFFFAOYSA-N
Canonic Smiles
COc1nc(N)nc(n1)N(C)C
Isomeric Smiles
c1(nc(nc(n1)N)N(C)C)OC
Calculated Properties
JChem
Acid pKa
15.480335
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.8723258
LogD (pH = 7.4)
1.0114322
Log P
1.0135367
Molar Refractivity
47.9518
Polarizability
16.21234
Polar Surface Area
77.16
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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