Molecule

ID:45207

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-2-6-7(8-3-1)9-4-5-10-6/h1-3H,4-5H2,(H,8,9)
InChIKey
QQVXDMFULJVZLA-UHFFFAOYSA-N
Canonic Smiles
C1COc2c(N1)nccc2
Isomeric Smiles
c12NCCOc2cccn1
Calculated Properties
JChem
Acid pKa
17.975842
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.31376037
LogD (pH = 7.4)
0.45896727
Log P
0.49361283
Molar Refractivity
38.9026
Polarizability
14.206967
Polar Surface Area
34.15
Rotatable Bonds
0
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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