Molecule
ID:80130
General Information
Molecular Formula
C₃₁H₂₄Br₂N₃P
Molecular Mass
629.324121
Exact Mass
627.00745841
Charge
0
InChI
InChI=1S/C31H24Br2N3P/c32-25-21-22-30(29(33)23-25)36-34-31(24-13-5-1-6-14-24)35-37(36,26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-23H,(H,34,35)
InChIKey
BOUNWKZLAFJDCT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)Br)N1NC(=NP1(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
Isomeric Smiles
N1(c2c(cc(cc2)Br)Br)P(c2ccccc2)(c2ccccc2)(c2ccccc2)N=C(N1)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.749943
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
8.882933
LogD (pH = 7.4)
10.1924715
Log P
10.3296
Molar Refractivity
172.5696
Polarizability
61.54933
Polar Surface Area
27.63
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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