Molecule

ID:57263

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₅O
Molecular Mass
195.22172
Exact Mass
195.11201006
Charge
0
InChI
InChI=1S/C8H13N5O/c9-12-8-10-2-1-7(11-8)13-3-5-14-6-4-13/h1-2H,3-6,9H2,(H,10,11,12)
InChIKey
CMYFMUHVJZVFMI-UHFFFAOYSA-N
Canonic Smiles
NNc1nccc(n1)N1CCOCC1
Isomeric Smiles
n1c(N2CCOCC2)ccnc1NN
Calculated Properties
JChem
Acid pKa
15.665939
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.8631459
LogD (pH = 7.4)
-0.5557836
Log P
0.604165
Molar Refractivity
56.1916
Polarizability
19.608679
Polar Surface Area
76.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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