Molecule

ID:72771

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀N₃NaO₆S
Molecular Mass
441.43337
Exact Mass
441.09705066
Charge
0
InChI
InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1
InChIKey
ZVIYWUUZWWBNMB-VICXVTCVSA-M
Canonic Smiles
[O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1.O.[Na+]
Isomeric Smiles
o1c(c(c(n1)c1ccccc1)C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)[O-])C.[Na+].O
Calculated Properties
JChem
Acid pKa
3.7509665
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.05194399
LogD (pH = 7.4)
-1.5865542
Log P
1.697695
Molar Refractivity
112.6694
Polarizability
39.886116
Polar Surface Area
115.57
Rotatable Bonds
4
Lipinski's Rule of Five
true
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