Molecule

ID:130618

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇ClN₂O₃
Molecular Mass
378.89298
Exact Mass
378.17102041
Charge
0
InChI
InChI=1S/C20H24N2O2.ClH.H2O/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;1H2/t13-,14-,19+,20-;;/m0../s1
InChIKey
SGVZDMWHXVXUBY-KAIFKDDSSA-N
Canonic Smiles
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O.O.Cl
Isomeric Smiles
COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)O.O.Cl
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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