Molecule

ID:2194

General Information
Structure
Molecular Formula
C₁₆H₁₉N₅O₁₀S
Molecular Mass
473.41456
Exact Mass
473.08526283
Charge
0
InChI
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10+/m0/s1
InChIKey
FXEUKVKGTKDDIQ-VHSXEESVSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5951588
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-5.712277
LogD (pH = 7.4)
-6.634855
Log P
-3.2980611
Molar Refractivity
108.3405
Polarizability
41.003197
Polar Surface Area
250.46
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.33
LOG S
-4.17
Solubility (Water)
3.19e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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