Molecule
ID:80128
General Information
Molecular Formula
C₃₃H₂₈Br₂N₅P
Molecular Mass
685.390681
Exact Mass
683.04490655
Charge
0
InChI
InChI=1S/C33H28Br2N5P/c34-27-21-22-32(31(35)25-27)40-36-33(26-13-5-1-6-14-26)37-41(40,30-19-11-4-12-20-30)38(28-15-7-2-8-16-28)23-24-39(41)29-17-9-3-10-18-29/h1-22,25H,23-24H2,(H,36,37)
InChIKey
GVEVNSOASRYIMZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)Br)N1NC(=NP21(c1ccccc1)N(CCN2c1ccccc1)c1ccccc1)c1ccccc1
Isomeric Smiles
P12(c3ccccc3)(N(c3c(cc(cc3)Br)Br)NC(=N1)c1ccccc1)N(c1ccccc1)CCN2c1ccccc1
Calculated Properties
JChem
Acid pKa
9.40002
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
10.818263
LogD (pH = 7.4)
10.828035
Log P
10.8324
Molar Refractivity
208.2238
Polarizability
66.82507
Polar Surface Area
34.11
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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