Molecule

ID:43754

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)19-8-6-18(7-9-19)12-11(16)10(13(20)21)4-5-17-12/h4-5H,6-9H2,1-3H3,(H,20,21)
InChIKey
BQEVNJWCIQUOSK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1nccc(c1Cl)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(c(c(C(=O)O)ccn1)Cl)N1CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
Acid pKa
4.2512326
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1748359
LogD (pH = 7.4)
-0.5463469
Log P
2.3557608
Molar Refractivity
86.4547
Polarizability
32.690617
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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