Molecule
ID:38916
General Information
Molecular Formula
C₃₁H₂₇NO₄S
Molecular Mass
509.61538
Exact Mass
509.16607935
Charge
0
InChI
InChI=1S/C31H27NO4S/c33-30(34)28(20-37-29(21-11-3-1-4-12-21)22-13-5-2-6-14-22)32-31(35)36-19-27-25-17-9-7-15-23(25)24-16-8-10-18-26(24)27/h1-18,27-29H,19-20H2,(H,32,35)(H,33,34)/t28-/m0/s1
InChIKey
IVPLDYIPIHKRET-NDEPHWFRSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CSC(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CSC(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8788323
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.1559315
LogD (pH = 7.4)
3.557637
Log P
6.782036
Molar Refractivity
145.9482
Polarizability
58.1188
Polar Surface Area
75.63
Rotatable Bonds
10
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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