Molecule

ID:47030

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇Cl₂NO
Molecular Mass
310.21828
Exact Mass
309.06871953
Charge
0
InChI
InChI=1S/C16H16ClNO.ClH/c17-13-6-7-16(19-14-8-9-18-11-14)15(10-13)12-4-2-1-3-5-12;/h1-7,10,14,18H,8-9,11H2;1H
InChIKey
OLQXQLSZTRUCNQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)c1ccccc1)OC1CNCC1.Cl
Isomeric Smiles
c1(c(OC2CCNC2)ccc(c1)Cl)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.42075077
LogD (pH = 7.4)
0.9200849
Log P
3.650643
Molar Refractivity
77.7532
Polarizability
32.009537
Polar Surface Area
21.26
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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