Molecule

ID:107838

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉ClN₂O₄
Molecular Mass
408.91896
Exact Mass
408.1815851
Charge
0
InChI
InChI=1S/C21H26N2O3.ClH.H2O/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H;1H2
InChIKey
XUMWCHYKGZMCSP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1.O.Cl
Isomeric Smiles
O.Cl.COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5c4cccc5)C3CC12
Calculated Properties
JChem
Acid pKa
14.676982
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.09948015
LogD (pH = 7.4)
1.7400687
Log P
2.0986583
Molar Refractivity
99.631
Polarizability
40.114906
Polar Surface Area
65.56
Rotatable Bonds
2
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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