Molecule

ID:125959

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₃O₉S
Molecular Mass
456.44698
Exact Mass
456.1076753
Charge
0
InChI
InChI=1S/C14H18N2O5.C4H5NO4S/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;1-3-2-4(6)5-10(7,8)9-3/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);2H,1H3,(H,5,6)/t10-,11-;/m0./s1
InChIKey
KVHQNWGLVVERFR-ACMTZBLWSA-N
Canonic Smiles
CC1=CC(=O)[NH+]S(=O)(=O)O1.COC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])N)Cc1ccccc1
Isomeric Smiles
O=S1(=O)OC(=CC(=O)[NH+]1)C.[O-]C(=O)C[C@H](N)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.525723
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2199712
LogD (pH = 7.4)
-2.2454615
Log P
-2.2182105
Molar Refractivity
84.0553
Polarizability
29.03279
Polar Surface Area
121.55
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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