Molecule

ID:47019

General Information
Structure
Molecular Formula
C₁₆H₂₅Cl₂NO
Molecular Mass
318.2818
Exact Mass
317.13131979
Charge
0
InChI
InChI=1S/C16H24ClNO.ClH/c1-3-12(2)15-10-14(17)4-5-16(15)19-11-13-6-8-18-9-7-13;/h4-5,10,12-13,18H,3,6-9,11H2,1-2H3;1H
InChIKey
SYSKQIVEEHBCQR-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cc(Cl)ccc1OCC1CCNCC1)C.Cl
Isomeric Smiles
c1(c(OCC2CCNCC2)ccc(c1)Cl)C(CC)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9821351
LogD (pH = 7.4)
1.4429059
Log P
4.213556
Molar Refractivity
81.0922
Polarizability
31.996904
Polar Surface Area
21.26
Rotatable Bonds
5
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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