Molecule

ID:1382

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₃N₃O₅S
Molecular Mass
439.56882
Exact Mass
439.21409217
Charge
0
InChI
InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15?,17-/m1/s1
InChIKey
NPGNOVNWUSPMDP-LRKSUFLFSA-N
Canonic Smiles
O=C(C1N2C(=O)[C@H]([C@H]2SC1(C)C)/N=C/N1CCCCCC1)OCOC(=O)C(C)(C)C
Isomeric Smiles
S1[C@H]2N(C(C1(C)C)C(=O)OCOC(=O)C(C)(C)C)C(=O)[C@H]2/N=C/N1CCCCCC1
Calculated Properties
JChem
Acid pKa
13.660257
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.7931336
LogD (pH = 7.4)
2.2838886
Log P
2.9085426
Molar Refractivity
113.0317
Polarizability
44.969994
Polar Surface Area
88.51
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-3.92
Solubility (Water)
5.26e-02 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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