Molecule

ID:1379

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₃O₇S
Molecular Mass
465.51998
Exact Mass
465.15697122
Charge
0
InChI
InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1
InChIKey
PFOLLRNADZZWEX-FFGRCDKISA-N
Canonic Smiles
CCOC(=O)OC(OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)[C@@H](c1ccccc1)N)C
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)OC(OC(=O)OCC)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.7201185
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.4384752
LogD (pH = 7.4)
1.1510522
Log P
1.4712881
Molar Refractivity
113.7604
Polarizability
45.85553
Polar Surface Area
137.26
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.17
LOG S
-3.58
Solubility (Water)
1.23e-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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