Molecule

ID:4846

General Information
Structure
Molecular Formula
C₂₀H₂₃N₅O₂S
Molecular Mass
397.49392
Exact Mass
397.157246
Charge
0
InChI
InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
InChIKey
PEGXADGTBNRSGV-ZDUSSCGKSA-N
Canonic Smiles
OC[C@@H](NC(=O)c1sc(nc1C)c1ccnc(n1)Nc1cc(C)cc(c1)C)C
Isomeric Smiles
C[C@@H](CO)NC(=O)c1sc(nc1C)c1ccnc(Nc2cc(C)cc(C)c2)n1
Calculated Properties
JChem
Acid pKa
13.124996
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.3292913
LogD (pH = 7.4)
3.3293014
Log P
3.3293023
Molar Refractivity
120.2367
Polarizability
41.6386
Polar Surface Area
100.03
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.11
LOG S
-5.03
Solubility (Water)
3.70e-03 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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