Molecule

ID:71015

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃O
Molecular Mass
187.6268
Exact Mass
187.05123964
Charge
0
InChI
InChI=1S/C7H9N3O.ClH/c1-11-6-3-2-5(4-10-6)7(8)9;/h2-4H,1H3,(H3,8,9);1H
InChIKey
ZADOHHNYDKHRML-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cn1)C(=N)N.Cl
Isomeric Smiles
C(=N)(c1ccc(nc1)OC)N.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3016386
LogD (pH = 7.4)
-2.2301884
Log P
0.11282813
Molar Refractivity
52.3503
Polarizability
15.653595
Polar Surface Area
71.99
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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