Molecule

ID:80828

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆NOPS
Molecular Mass
301.343101
Exact Mass
301.06902177
Charge
0
InChI
InChI=1S/C16H16NOPS/c1-2-13-17-16(20)19(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12H,1,13H2,(H,17,20)
InChIKey
ZKVSXNBFUVMSNQ-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCC=C
Calculated Properties
JChem
Acid pKa
10.657208
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.275181
LogD (pH = 7.4)
4.2749605
Log P
4.2752
Molar Refractivity
88.6844
Polarizability
35.08296
Polar Surface Area
29.1
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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