Molecule

ID:78631

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-4-10-5-6(1)7-8-2-3-9-7/h1,4-5H,2-3H2,(H,8,9)
InChIKey
OUFQQOBXUHXSPB-UHFFFAOYSA-N
Canonic Smiles
C1CN=C(N1)c1cocc1
Isomeric Smiles
N1=C(c2cocc2)NCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3126829
LogD (pH = 7.4)
0.13052681
Log P
0.36372033
Molar Refractivity
37.5313
Polarizability
13.855286
Polar Surface Area
37.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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