Molecule

ID:571

General Information
Structure
Molecular Formula
C₁₈H₁₉N₃O₆S
Molecular Mass
405.42496
Exact Mass
405.09945634
Charge
0
InChI
InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1
InChIKey
FUBBGQLTSCSAON-PBFPGSCMSA-N
Canonic Smiles
CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)[C@@H](c1ccccc1)N
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H](N)c2ccccc2)C(=C(C1)COC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3389544
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.9821522
LogD (pH = 7.4)
-3.236588
Log P
-2.9842465
Molar Refractivity
99.8998
Polarizability
39.14402
Polar Surface Area
139.03
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.54
LOG S
-3.44
Solubility (Water)
1.48e-01 g/l
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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