Molecule

ID:101919

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₃S
Molecular Mass
331.38948
Exact Mass
331.09906242
Charge
0
InChI
InChI=1S/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)/t15-/m1/s1
InChIKey
HOZQMLJHNCMSRC-OAHLLOKOSA-N
Canonic Smiles
N[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CSCc1ccccc1
Isomeric Smiles
[N+](=O)(c1ccc(NC(=O)[C@H](N)CSCc2ccccc2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
12.67021
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.545351
LogD (pH = 7.4)
2.23782
Log P
2.8518312
Molar Refractivity
93.1384
Polarizability
34.93445
Polar Surface Area
100.94
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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