Molecule

ID:45608

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₃
Molecular Mass
254.66964
Exact Mass
254.0458199
Charge
0
InChI
InChI=1S/C11H11ClN2O3/c12-7-3-4-13-8(6-7)10(15)14-5-1-2-9(14)11(16)17/h3-4,6,9H,1-2,5H2,(H,16,17)
InChIKey
QHXNBROGMFPGNU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)c1nccc(c1)Cl
Isomeric Smiles
N1(C(=O)c2cc(ccn2)Cl)C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.0822034
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2488092
LogD (pH = 7.4)
-2.3249192
Log P
1.1391978
Molar Refractivity
60.5766
Polarizability
23.28303
Polar Surface Area
70.5
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
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Molecule Details
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References
Bioactivity
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