Molecule

ID:110415

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃ClN₂O
Molecular Mass
330.85172
Exact Mass
330.14989105
Charge
0
InChI
InChI=1S/C19H22N2O.ClH/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1H
InChIKey
IMUHWLVEEVGMBC-UHFFFAOYSA-N
Canonic Smiles
C=CC1CN2CCC1CC2C(c1ccnc2c1cccc2)O.Cl
Isomeric Smiles
Cl.OC(C1CC2CCN1CC2C=C)c1ccnc2c1cccc2
Calculated Properties
JChem
Acid pKa
13.8773155
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.60487753
LogD (pH = 7.4)
0.92435837
Log P
2.6711352
Molar Refractivity
88.2304
Polarizability
35.8717
Polar Surface Area
36.36
Rotatable Bonds
3
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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