Molecule
ID:81021
General Information
Molecular Formula
C₁₇H₁₄NO₄PS
Molecular Mass
359.336121
Exact Mass
359.03811556
Charge
0
InChI
InChI=1S/C17H14NO4PS/c19-17(15-11-12-16(24-15)18(20)21)23(22,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17,19H
InChIKey
UBYKCMFAADNPNM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(s1)C(P(=O)(c1ccccc1)c1ccccc1)O
Isomeric Smiles
[N+](=O)(c1ccc(s1)C(P(=O)(c1ccccc1)c1ccccc1)O)[O-]
Calculated Properties
JChem
Acid pKa
11.878562
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.1635
LogD (pH = 7.4)
4.1634855
Log P
4.1635
Molar Refractivity
92.3986
Polarizability
35.970375
Polar Surface Area
83.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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