Molecule

ID:103939

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀ClNO₂
Molecular Mass
317.8099
Exact Mass
317.11825657
Charge
0
InChI
InChI=1S/C18H19NO2.ClH/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13;/h3-7,14,20H,8-10H2,1-2H3;1H
InChIKey
NIWCFXFECXNXGD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1O)c1cccc3c1C(C2)N(C)CC3.Cl
Isomeric Smiles
Cl.COc1ccc2CC3N(C)CCc4cccc(c34)c2c1O
Calculated Properties
JChem
Acid pKa
9.735198
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.95085394
LogD (pH = 7.4)
2.6807487
Log P
3.1331258
Molar Refractivity
84.4704
Polarizability
33.55967
Polar Surface Area
32.7
Rotatable Bonds
1
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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