Molecule

ID:136989

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀Cl₂Zr
Molecular Mass
432.5822
Exact Mass
430.07716032
Charge
0
InChI
InChI=1S/2C10H15.2ClH.Zr/c2*1-6-7(2)9(4)10(5)8(6)3;;;/h2*1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKey
UJYDWRDELGVHLP-UHFFFAOYSA-L
Canonic Smiles
C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.Cl[Zr+2]Cl
Isomeric Smiles
CC1=C([C-](C(=C1C)C)C)C.Cl[Zr+2]Cl.CC1=C([C-](C(=C1C)C)C)C
Calculated Properties
JChem
Acid pKa
16.574366
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
2.7594643
LogD (pH = 7.4)
2.7594643
Log P
4.3233
Molar Refractivity
46.921
Polarizability
17.660542
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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