Molecule

ID:131755

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂ClNO₂
Molecular Mass
331.83648
Exact Mass
331.13390663
Charge
0
InChI
InChI=1S/C19H21NO2.ClH/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14;/h3-7,15,21-22H,2,8-11H2,1H3;1H/t15-;/m0./s1
InChIKey
PCOQOGIDTIFQAM-RSAXXLAASA-N
Canonic Smiles
CCCN1CCc2c3[C@@H]1Cc1ccc(c(c1c3ccc2)O)O.Cl
Isomeric Smiles
CCCN1CCc2cccc3c2[C@@H]1Cc1c3c(c(cc1)O)O.Cl
Calculated Properties
JChem
Acid pKa
9.313709
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.181287
LogD (pH = 7.4)
2.938351
Log P
3.6735916
Molar Refractivity
89.2607
Polarizability
35.331387
Polar Surface Area
43.7
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
No Data Available
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Molecule Details
References
Bioactivity
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