Molecule

ID:29465

General Information
Structure
Molecular Formula
C₁₇H₂₀ClNO
Molecular Mass
289.7998
Exact Mass
289.12334195
Charge
0
InChI
InChI=1S/C17H20ClNO/c1-2-12-20-17-5-3-4-16(13-17)19-11-10-14-6-8-15(18)9-7-14/h3-9,13,19H,2,10-12H2,1H3
InChIKey
NGWDPBAJNGLFKB-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cccc(c1)NCCc1ccc(cc1)Cl
Isomeric Smiles
c1c(NCCc2ccc(Cl)cc2)cccc1OCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.7504773
LogD (pH = 7.4)
4.784412
Log P
4.784862
Molar Refractivity
86.16
Polarizability
32.732334
Polar Surface Area
21.26
Rotatable Bonds
7
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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