Molecule

ID:102196

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇KN₂O₄S
Molecular Mass
372.48048
Exact Mass
372.05460971
Charge
0
InChI
InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1
InChIKey
IYNDLOXRXUOGIU-LQDWTQKMSA-M
Canonic Smiles
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[K+]
Isomeric Smiles
[K+].O=C([O-])[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
-2.29
LogD (pH = 5.5)
-0.88
Log P
1.08
Rotatable Bonds
4
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.53
Polar Surface Area
89.54
Polarizability
33.02
Molar Refractivity
95.36
LOG S
-4.56
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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