Molecule

ID:38904

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₈N₂O₄S
Molecular Mass
476.58722
Exact Mass
476.17697839
Charge
0
InChI
InChI=1S/C27H28N2O4S/c1-27(2,34-16-13-18-11-14-28-15-12-18)24(25(30)31)29-26(32)33-17-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-12,14-15,23-24H,13,16-17H2,1-2H3,(H,29,32)(H,30,31)
InChIKey
HGHPMXLJJCFZBU-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(SCCc1ccncc1)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(C(SCCc1ccncc1)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.72259
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4455733
LogD (pH = 7.4)
1.9938202
Log P
3.6020045
Molar Refractivity
133.2157
Polarizability
53.047115
Polar Surface Area
88.52
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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