Molecule

ID:417

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₅O₅S₂
Molecular Mass
395.41352
Exact Mass
395.03581054
Charge
0
InChI
InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
InChIKey
RTXOFQZKPXMALH-GHXIOONMSA-N
Canonic Smiles
O/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C=C
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=N\O)/c2nc(sc2)N)C(=C(C1)C=C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.70
LogD (pH = 5.5)
-2.53
Log P
-0.89
Rotatable Bonds
5
H Donor
4
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
2.73
Polar Surface Area
158.21
Polarizability
36.17
Molar Refractivity
94.34
LOG S
-4.28
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...