Molecule

ID:103400

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₅BrCl₃N₃Zn
Molecular Mass
653.2299
Exact Mass
649.03713518
Charge
0
InChI
InChI=1S/C27H35N3.BrH.3ClH.Zn/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5;;;;;/h9-20H,8H2,1-7H3;4*1H;/q+2;;;;;+2/p-4
InChIKey
RRKSQWOQZFIQKW-UHFFFAOYSA-J
Canonic Smiles
CC[N+](c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C)(C)C.Cl[Zn]Cl.[Cl-].[Br-]
Isomeric Smiles
[Cl-].[Br-].CC[N+](C)(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C.Cl[Zn]Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-2.3387468
LogD (pH = 7.4)
-2.2965856
Log P
-2.2960205
Molar Refractivity
165.9452
Polarizability
49.86273
Polar Surface Area
6.25
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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