Molecule

ID:105415

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₃NaO₄S
Molecular Mass
371.38659
Exact Mass
371.09157135
Charge
0
InChI
InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1
InChIKey
KLOHDWPABZXLGI-YWUHCJSESA-M
Canonic Smiles
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Na+]
Isomeric Smiles
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.2380536
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0056438
LogD (pH = 7.4)
-2.2605202
Log P
-2.0066502
Molar Refractivity
98.3606
Polarizability
34.76069
Polar Surface Area
115.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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