Molecule
ID:82156
General Information
Molecular Formula
C₃₅H₂₆N₃PS
Molecular Mass
551.639801
Exact Mass
551.15850548
Charge
0
InChI
InChI=1S/C35H26N3PS/c1-25-21-23-26(24-22-25)33-37-35(40)32(34-36-30-19-11-12-20-31(30)38(33)34)39(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3
InChIKey
AGAAMMVSBRIRFO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C1=NC(=S)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2n1c1ccccc1n2
Isomeric Smiles
n12c(nc3c1cccc3)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=S)N=C2c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
9.519291
LogD (pH = 7.4)
9.519399
Log P
9.5194
Molar Refractivity
168.8712
Polarizability
66.96212
Polar Surface Area
30.18
Rotatable Bonds
4
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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