Molecule

ID:2430

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₅O₃S₂
Molecular Mass
429.51586
Exact Mass
429.09293149
Charge
0
InChI
InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/b21-17-/t14-/m0/s1
InChIKey
DUKDFMPUZRDWLT-NNLSSIJJSA-N
Canonic Smiles
SC[C@@H](C(=O)/N=C(/c1ccc(s1)Cn1cnnn1)\C(=O)O)CCc1ccccc1
Isomeric Smiles
OC(=O)/C(=N\C(=O)[C@H](CS)CCc1ccccc1)/c1ccc(Cn2cnnn2)s1
Calculated Properties
JChem
Acid pKa
2.072972
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.2514017
LogD (pH = 7.4)
-0.0974582
Log P
3.4259756
Molar Refractivity
124.7436
Polarizability
42.33252
Polar Surface Area
110.33
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.26
LOG S
-4.29
Solubility (Water)
2.20e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation