Molecule

ID:19682

General Information
Structure
Molecular Formula
C₁₆H₁₈ClNO
Molecular Mass
275.77322
Exact Mass
275.10769188
Charge
0
InChI
InChI=1S/C16H18ClNO/c1-16(2,3)11-5-4-6-13(9-11)19-15-8-7-12(17)10-14(15)18/h4-10H,18H2,1-3H3
InChIKey
IHVCRBWWSHWFKT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)Oc1cccc(c1)C(C)(C)C
Isomeric Smiles
c1(c(cc(cc1)Cl)N)Oc1cc(C(C)(C)C)ccc1
Calculated Properties
JChem
Acid pKa
19.757847
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.793385
LogD (pH = 7.4)
4.793704
Log P
4.793708
Molar Refractivity
80.4699
Polarizability
30.944593
Polar Surface Area
35.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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