Molecule

ID:3116

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₅O₅S₂
Molecular Mass
401.46116
Exact Mass
401.08276073
Charge
0
InChI
InChI=1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8+/t6-,9-,11-/m1/s1
InChIKey
YVNKGXXVZIQNIV-YWDVHJRKSA-N
Canonic Smiles
O=C[C@H]([C@@H]1N[C@@H](C(S1)(C)C)C(=O)O)NC(=O)/C(=N/OC)/c1csc(n1)N
Isomeric Smiles
CO/N=C(/C(=O)N[C@H](C=O)[C@@H]1N[C@H](C(=O)O)C(C)(C)S1)\c1csc(N)n1
Calculated Properties
JChem
Acid pKa
0.794165
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-2.2167768
LogD (pH = 7.4)
-2.3580568
Log P
-2.2189898
Molar Refractivity
94.8844
Polarizability
36.83462
Polar Surface Area
156.0
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.07
LOG S
-3.46
Solubility (Water)
1.38e-01 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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