Molecule

ID:5509

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₂S
Molecular Mass
319.42184
Exact Mass
319.13544793
Charge
0
InChI
InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
InChIKey
AWDORCFLUJZUQS-ZDUSSCGKSA-N
Canonic Smiles
C[C@H]1CNCCCN1S(=O)(=O)c1cccc2c1c(C)cnc2
Isomeric Smiles
O=S(=O)(N1[C@@H](C)CNCCC1)c1c2c(C)cncc2ccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3512924
LogD (pH = 7.4)
0.38634956
Log P
1.2524608
Molar Refractivity
87.3834
Polarizability
35.826317
Polar Surface Area
62.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.58
LOG S
-3.14
Solubility (Water)
2.32e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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