Molecule

ID:5351

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂NO₆PS
Molecular Mass
399.398441
Exact Mass
399.09054506
Charge
0
InChI
InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1
InChIKey
BZVYQWLRCHLAGK-KRWDZBQOSA-N
Canonic Smiles
COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@@H](P(=O)(O)O)C(C)C
Isomeric Smiles
c1(ccc(cc1)OC)c1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.4801571
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.13027412
LogD (pH = 7.4)
0.028792175
Log P
2.4291565
Molar Refractivity
98.9228
Polarizability
40.620808
Polar Surface Area
112.93
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.43
LOG S
-2.94
Solubility (Water)
4.61e-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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