Molecule

ID:16389

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-2-6(10-5-1)7-8-3-4-9-7/h1-2,5H,3-4H2,(H,8,9)
InChIKey
IOTMYJAUZMRWCJ-UHFFFAOYSA-N
Canonic Smiles
C1CN=C(N1)c1ccco1
Isomeric Smiles
c1(C2=NCCN2)ccco1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.06458164
LogD (pH = 7.4)
0.28013897
Log P
0.28372145
Molar Refractivity
37.4088
Polarizability
13.859
Polar Surface Area
37.53
Rotatable Bonds
1
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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