Molecule

ID:116428

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O₂
Molecular Mass
226.65954
Exact Mass
226.05090528
Charge
0
InChI
InChI=1S/C10H11ClN2O2/c11-7-1-3-8(4-2-7)13-6-9(5-12)15-10(13)14/h1-4,9H,5-6,12H2
InChIKey
WNLPULPTZQFRBG-UHFFFAOYSA-N
Canonic Smiles
NCC1CN(C(=O)O1)c1ccc(cc1)Cl
Isomeric Smiles
C1(=O)N(c2ccc(cc2)Cl)CC(O1)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5625184
LogD (pH = 7.4)
-0.4119424
Log P
1.3896164
Molar Refractivity
56.1163
Polarizability
22.28337
Polar Surface Area
55.56
Rotatable Bonds
2
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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