Molecule

ID:75239

General Information
Structure
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Molecular Formula
C₇H₁₁ClN₂O
Molecular Mass
174.62804
Exact Mass
174.05599066
Charge
0
InChI
InChI=1S/C7H8N2.ClH.H2O/c8-7(9)6-4-2-1-3-5-6;;/h1-5H,(H3,8,9);1H;1H2
InChIKey
BQVJCMMLDJPBFZ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccccc1.O.Cl
Isomeric Smiles
N=C(c1ccccc1)N.Cl.O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5216389
LogD (pH = 7.4)
-1.513437
Log P
0.8937143
Molar Refractivity
47.7305
Polarizability
14.029147
Polar Surface Area
49.87
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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