Molecule

ID:72647

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₆N₄O₇S₂
Molecular Mass
438.51954
Exact Mass
438.12429119
Charge
0
InChI
InChI=1S/C15H24N4O6S2.H2O/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25;/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25);1H2/t6-,7-,8-,9-,10-,11-;/m0./s1
InChIKey
NTUBEBXBDGKBTJ-LGAOZOLISA-N
Canonic Smiles
C[C@@H]([C@@H]1C(=O)N2[C@H]1[C@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)CNS(=O)(=O)N)O.O
Isomeric Smiles
C1(=O)[C@H]([C@H]2N1C(=C([C@H]2C)S[C@@H]1CN[C@@H](C1)CNS(=O)(=O)N)C(=O)O)[C@H](C)O.O
Calculated Properties
JChem
Acid pKa
3.5350504
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-5.5664563
LogD (pH = 7.4)
-5.565607
Log P
-5.5638638
Molar Refractivity
99.8802
Polarizability
39.91681
Polar Surface Area
162.06
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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