Molecule

ID:3845

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃N₃O₇S
Molecular Mass
449.47752
Exact Mass
449.12567109
Charge
0
InChI
InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1
InChIKey
DNGGPLKVDUPXFN-GOSISDBHSA-N
Canonic Smiles
ONC(=O)[C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)OCc1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)OC)N1[C@H](CN(CC1)C(=O)OCc1ccccc1)C(=O)NO
Calculated Properties
JChem
Acid pKa
8.700174
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.1662784
LogD (pH = 7.4)
1.1454242
Log P
1.1665509
Molar Refractivity
110.4467
Polarizability
43.73356
Polar Surface Area
125.48
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.27
LOG S
-3.49
Solubility (Water)
1.45e-01 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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