Molecule

ID:124262

General Information
Structure
Molecular Formula
C₁₄H₁₉ClN₂O₂
Molecular Mass
282.76586
Exact Mass
282.11350554
Charge
0
InChI
InChI=1S/C14H18N2O2.ClH/c1-9-7-11-12(8-10(9)2)16-13(15-11)5-3-4-6-14(17)18;/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18);1H
InChIKey
XUTXBKJEOYTCNZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCc1[nH]c2c(n1)cc(c(c2)C)C.Cl
Isomeric Smiles
n1c2c([nH]c1CCCCC(=O)O)cc(c(c2)C)C.Cl
Calculated Properties
JChem
Acid pKa
4.457557
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.53809
LogD (pH = 7.4)
0.87284714
Log P
1.4871383
Molar Refractivity
69.5869
Polarizability
27.805746
Polar Surface Area
65.98
Rotatable Bonds
5
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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