Molecule

ID:2652

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₅S
Molecular Mass
383.4625
Exact Mass
383.15149192
Charge
0
InChI
InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
InChIKey
OMOPDEZZBQHMGS-AWEZNQCLSA-N
Canonic Smiles
NCCCC(=O)N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)OC
Isomeric Smiles
O=C(O)CNC(=O)[C@@H](NC(=O)CCCN)CSCc1ccc(OC)cc1
Calculated Properties
JChem
Acid pKa
3.36378
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.6302223
LogD (pH = 7.4)
-2.6286776
Log P
-2.6280904
Molar Refractivity
99.061
Polarizability
38.843445
Polar Surface Area
130.75
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.88
LOG S
-3.89
Solubility (Water)
4.95e-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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