Molecule

ID:80086

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₂Br₆Cl₂N₄O₂
Molecular Mass
1078.97348
Exact Mass
1071.70025364
Charge
0
InChI
InChI=1S/C34H30Br6N4O2.2ClH/c35-19-1-3-31-25(9-19)27-11-21(37)13-29(39)33(27)43(31)17-23(45)15-41-5-7-42(8-6-41)16-24(46)18-44-32-4-2-20(36)10-26(32)28-12-22(38)14-30(40)34(28)44;;/h1-4,9-14,23-24,45-46H,5-8,15-18H2;2*1H
InChIKey
LLMAGSNFJNZMKV-UHFFFAOYSA-N
Canonic Smiles
OC(Cn1c2c(Br)cc(cc2c2c1ccc(c2)Br)Br)CN1CCN(CC1)CC(Cn1c2c(Br)cc(cc2c2c1ccc(c2)Br)Br)O.Cl.Cl
Isomeric Smiles
n1(c2c(cc(cc2c2c1ccc(c2)Br)Br)Br)CC(CN1CCN(CC1)CC(Cn1c2c(cc(cc2Br)Br)c2c1ccc(c2)Br)O)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.121874
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
6.6638713
LogD (pH = 7.4)
8.377893
Log P
9.675208
Molar Refractivity
206.4998
Polarizability
83.81699
Polar Surface Area
56.8
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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