Molecule
ID:35147
General Information
Molecular Formula
C₃₃H₄₀N₄O₅S₂
Molecular Mass
636.8245
Exact Mass
636.2440124
Charge
0
InChI
InChI=1S/2C16H18N2O2S.CH4O/c2*1-20-16(19)14-12-7-8-18(10-13(12)21-15(14)17)9-11-5-3-2-4-6-11;1-2/h2*2-6H,7-10,17H2,1H3;2H,1H3
InChIKey
YMKCOCXYADJNTN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1.COC(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1.CO
Isomeric Smiles
c1(c(sc2c1CCN(C2)Cc1ccccc1)N)C(=O)OC.c1(c(sc2c1CCN(C2)Cc1ccccc1)N)C(=O)OC.CO
Calculated Properties
JChem
Acid pKa
17.653288
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2318861
LogD (pH = 7.4)
2.9783034
Log P
3.5824325
Molar Refractivity
85.2984
Polarizability
32.224686
Polar Surface Area
55.56
Rotatable Bonds
8
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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