Molecule

ID:2186

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₉N₃O₄S
Molecular Mass
503.61256
Exact Mass
503.18787742
Charge
0
InChI
InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m1/s1
InChIKey
ULOTXPTWJAUGGE-HHHXNRCGSA-N
Canonic Smiles
OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1)Cc1c[nH]c2c1cccc2
Isomeric Smiles
OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
2.561903
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.7886746
LogD (pH = 7.4)
1.4215938
Log P
3.1722596
Molar Refractivity
139.1026
Polarizability
55.24953
Polar Surface Area
99.6
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.42
LOG S
-5.65
Solubility (Water)
1.14e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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