Molecule

ID:44017

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀ClN₃O₄
Molecular Mass
341.79
Exact Mass
341.11423382
Charge
0
InChI
InChI=1S/C15H20ClN3O4/c1-15(2,3)23-14(22)19-6-4-18(5-7-19)12-11(16)8-10(9-17-12)13(20)21/h8-9H,4-7H2,1-3H3,(H,20,21)
InChIKey
ZJDPGWOBUURKFT-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ncc(cc1Cl)C(=O)O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(c2ncc(C(=O)O)cc2Cl)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.987635
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.75738424
LogD (pH = 7.4)
-0.79679185
Log P
2.1122096
Molar Refractivity
86.4547
Polarizability
32.67351
Polar Surface Area
82.97
Rotatable Bonds
4
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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