Molecule

ID:44420

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃ClN₂O₄
Molecular Mass
354.82852
Exact Mass
354.13463491
Charge
0
InChI
InChI=1S/C17H22N2O4.ClH/c1-17(2,3)23-16(21)19-10-12(7-8-18)13-9-11(15(20)22-4)5-6-14(13)19;/h5-6,9-10H,7-8,18H2,1-4H3;1H
InChIKey
UMYIIMXQISWTEK-UHFFFAOYSA-N
Canonic Smiles
NCCc1cn(c2c1cc(cc2)C(=O)OC)C(=O)OC(C)(C)C.Cl
Isomeric Smiles
n1(C(=O)OC(C)(C)C)cc(c2c1ccc(c2)C(=O)OC)CCN.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5167424
LogD (pH = 7.4)
0.31397125
Log P
2.4829743
Molar Refractivity
87.0977
Polarizability
35.035465
Polar Surface Area
83.55
Rotatable Bonds
6
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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