Molecule

ID:21082

General Information
Structure
Molecular Formula
C₁₁H₁₆ClNO
Molecular Mass
213.70384
Exact Mass
213.09204182
Charge
0
InChI
InChI=1S/C11H15NO.ClH/c1-9-2-4-10(5-3-9)13-11-6-7-12-8-11;/h2-5,11-12H,6-8H2,1H3;1H
InChIKey
XKVSQAPMTRDRTQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)OC1CNCC1.Cl
Isomeric Smiles
N1CCC(Oc2ccc(cc2)C)C1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3180155
LogD (pH = 7.4)
-0.84139746
Log P
1.9127944
Molar Refractivity
52.8534
Polarizability
20.94512
Polar Surface Area
21.26
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
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Molecule Details
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References
Bioactivity
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