Molecule

ID:6081

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₃S
Molecular Mass
335.42124
Exact Mass
335.13036255
Charge
0
InChI
InChI=1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3
InChIKey
METBQPRXNZHZMB-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)c1onc(n1)c1cccs1)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)N1CCC(CC1)c1nc(no1)c1cccs1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2563963
LogD (pH = 7.4)
3.2563963
Log P
3.2563963
Molar Refractivity
98.8425
Polarizability
34.03008
Polar Surface Area
68.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.77
LOG S
-3.69
Solubility (Water)
6.87e-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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