Molecule

ID:37431

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O
Molecular Mass
212.67602
Exact Mass
212.07164073
Charge
0
InChI
InChI=1S/C10H13ClN2O/c1-4-13-8(3)9(7(2)12-13)5-6-10(11)14/h5-6H,4H2,1-3H3/b6-5+
InChIKey
KMWOYOUXENCOSJ-AATRIKPKSA-N
Canonic Smiles
CCn1nc(c(c1C)/C=C/C(=O)Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)/C=C/C(=O)Cl)C)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.78332
LogD (pH = 7.4)
1.784994
Log P
1.7850155
Molar Refractivity
70.3116
Polarizability
21.569328
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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