Molecule

ID:132874

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₄S
Molecular Mass
285.3195
Exact Mass
285.07832698
Charge
0
InChI
InChI=1S/C11H15N3O4S/c1-7(2)6-8(11(15)16)13-19-10-9(14(17)18)4-3-5-12-10/h3-5,7-8,13H,6H2,1-2H3,(H,15,16)
InChIKey
QCVUBDSGNDCAAO-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)O)NSc1ncccc1[N+](=O)[O-])C
Isomeric Smiles
CC(C)CC(C(=O)O)NSc1c(cccn1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
1.9496416
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.24380682
LogD (pH = 7.4)
-0.8459475
Log P
1.379591
Molar Refractivity
80.5751
Polarizability
27.523813
Polar Surface Area
108.04
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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