Molecule

ID:48400

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃O
Molecular Mass
187.6268
Exact Mass
187.05123964
Charge
0
InChI
InChI=1S/C7H10ClN3O/c1-11(2-3-12)7-5-9-4-6(8)10-7/h4-5,12H,2-3H2,1H3
InChIKey
KNPXOKXPXGBHNV-UHFFFAOYSA-N
Canonic Smiles
CN(c1cncc(n1)Cl)CCO
Isomeric Smiles
n1c(N(CCO)C)cncc1Cl
Calculated Properties
JChem
Acid pKa
15.577104
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.37451988
LogD (pH = 7.4)
0.37452215
Log P
0.37452218
Molar Refractivity
48.6447
Polarizability
17.838743
Polar Surface Area
49.25
Rotatable Bonds
3
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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