Molecule

ID:5268

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₃S
Molecular Mass
351.4637
Exact Mass
351.16166268
Charge
0
InChI
InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1
InChIKey
DBPWWBMTZYJGGV-KKUMJFAQSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@@H]1CO[C@@H](C1)O)NC(=S)Nc1ccccc1)C
Isomeric Smiles
c1ccccc1NC(=S)N[C@@H](CC(C)C)C(=O)N[C@@H]1CO[C@@H](C1)O
Calculated Properties
JChem
Acid pKa
9.432995
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
2.455844
LogD (pH = 7.4)
2.4520857
Log P
2.4558933
Molar Refractivity
97.6827
Polarizability
38.084187
Polar Surface Area
82.62
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.38
LOG S
-3.97
Solubility (Water)
3.75e-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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