Molecule

ID:104584

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₉ClN₂O₄
Molecular Mass
396.90826
Exact Mass
396.1815851
Charge
0
InChI
InChI=1S/C20H24N2O2.ClH.2H2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H;2*1H2
InChIKey
MPQKYZPYCSTMEI-UHFFFAOYSA-N
Canonic Smiles
C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O.O.O.Cl
Isomeric Smiles
O.O.Cl.COc1cc2c(cc1)nccc2C(O)C1CC2CCN1CC2C=C
Calculated Properties
JChem
Acid pKa
13.892048
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7213722
LogD (pH = 7.4)
0.863951
Log P
2.513464
Molar Refractivity
94.6936
Polarizability
38.350784
Polar Surface Area
45.59
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation