Molecule

ID:873

General Information
Structure
Loading...
Molecular Formula
C₁₅H₂₃N₃O₄S
Molecular Mass
341.42582
Exact Mass
341.14092723
Charge
0
InChI
InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1
InChIKey
HGBLNBBNRORJKI-WCABBAIRSA-N
Canonic Smiles
OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)C1(N)CCCCC1
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)[C@H]2NC(=O)C1(N)CCCCC1
Calculated Properties
JChem
Acid pKa
3.3042057
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.9151417
LogD (pH = 7.4)
-1.9473974
Log P
-1.9145718
Molar Refractivity
84.2196
Polarizability
33.79713
Polar Surface Area
112.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.56
LOG S
-2.26
Solubility (Water)
1.90e+00 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...