Molecule

ID:104172

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₅NaO₇S₂
Molecular Mass
477.44731
Exact Mass
477.03888416
Charge
0
InChI
InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9+;/t10-,14-;/m1./s1
InChIKey
AZZMGZXNTDTSME-AAUIGXPGSA-M
Canonic Smiles
CO/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C.[Na+]
Isomeric Smiles
O=C1N2C(=C(CS[C@@H]2[C@@H]1NC(=O)/C(=N/OC)/c1nc(sc1)N)COC(=O)C)C(=O)[O-].[Na+]
Calculated Properties
Provided by Enamine
CLogP
-2.78
H Donor
2
Polar Surface Area
176.34
Rotatable Bonds
8
JChem
Polar Surface Area
176.34
H Donor
2
H Acceptors
9
Rotatable Bonds
8
Lipinski's Rule of Five
true
Log P
-1.49
LogD (pH = 5.5)
-3.15
LogD (pH = 7.4)
-4.20
Acid pKa
2.73
Molar Refractivity
115.95
Polarizability
39.96
LOG S
-4.07
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation