Molecule

ID:4789

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₃N₂O₆PS
Molecular Mass
496.556681
Exact Mass
496.17969442
Charge
0
InChI
InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1
InChIKey
WFFOOKSVFDUPDH-FCHUYYIVSA-N
Canonic Smiles
NCc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)CCCc1ccccc1)O
Isomeric Smiles
c1ccccc1CCCS(=O)(=O)N[C@@H](C(C)C)[P@](=O)(O)C[C@H](C(=O)O)c1cc(ccc1)CN
Calculated Properties
JChem
Acid pKa
1.5162113
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.46773562
LogD (pH = 7.4)
-2.1781626
Log P
1.0809809
Molar Refractivity
128.4112
Polarizability
51.28335
Polar Surface Area
146.79
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.43
LOG S
-3.61
Solubility (Water)
1.22e-01 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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