Molecule

ID:121613

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₃O₅S
Molecular Mass
376.40692
Exact Mass
376.09671669
Charge
0
InChI
InChI=1S/C10H10N2O5S.C7H9N/c13-12(14)6-10(18(15,16)17)8-5-11-9-4-2-1-3-7(8)9;1-6-2-4-7(8)5-3-6/h1-5,10-11H,6H2,(H,15,16,17);2-5H,8H2,1H3
InChIKey
HHDHBNVXYBYSEJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)[NH2+].[O-][N+](=O)CC(S(=O)(=O)[O-])c1c[nH]c2c1cccc2
Isomeric Smiles
S(=O)(=O)(C(c1c[nH]c2c1cccc2)C[N+](=O)[O-])[O-].[NH2+]c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
-1.1187817
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.309675
LogD (pH = 7.4)
-1.7050669
Log P
1.0750167
Molar Refractivity
61.6453
Polarizability
25.692442
Polar Surface Area
118.81
Rotatable Bonds
4
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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