Molecule

ID:3662

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BN₄O₆S
Molecular Mass
330.1253
Exact Mass
330.08053562
Charge
0
InChI
InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
InChIKey
ZECCQELUYUPTSB-UUASQNMZSA-N
Canonic Smiles
OB(CNC(=O)/C(=N\OC(C(=O)O)(C)C)/c1csc(n1)N)O
Isomeric Smiles
B(O)(O)CNC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(N)n1
Calculated Properties
JChem
Acid pKa
2.74808
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-1.466581
LogD (pH = 7.4)
-2.8430068
Log P
-0.06043166
Molar Refractivity
71.4337
Polarizability
28.83196
Polar Surface Area
167.36
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.16
LOG S
-3.46
Solubility (Water)
1.15e-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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