Molecule
ID:136868
General Information
Molecular Formula
C₃₆H₂₂BClN₆
Molecular Mass
584.86408
Exact Mass
584.16875281
Charge
0
InChI
InChI=1S/C36H22BClN6/c38-37-43-33-27-15-21-9-3-5-11-23(21)17-29(27)35(43)42-36-30-18-24-12-6-4-10-22(24)16-28(30)34(44(36)37)41-32-26-14-20-8-2-1-7-19(20)13-25(26)31(39-32)40-33/h1-18,39-42H
InChIKey
NEOAWXIETLWWJE-UHFFFAOYSA-N
Canonic Smiles
ClB1n2c3[nH]c4[nH]c([nH]c5n1c([nH]c2c1c3cc2c(c1)cccc2)c1c5cc2c(c1)cccc2)c1c4cc2c(c1)cccc2
Isomeric Smiles
B1(n2c3c4cc5ccccc5cc4c2[nH]c2[nH]c([nH]c4n1c([nH]3)c1c4cc3ccccc3c1)c1c2cc2ccccc2c1)Cl
Calculated Properties
JChem
Acid pKa
14.094864
H Acceptors
0
H Donor
4
LogD (pH = 5.5)
9.6483
LogD (pH = 7.4)
9.6483
Log P
9.6483
Molar Refractivity
187.2679
Polarizability
73.93088
Polar Surface Area
71.98
Rotatable Bonds
0
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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