Molecule

ID:12299

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₆S
Molecular Mass
399.4619
Exact Mass
399.14640654
Charge
0
InChI
InChI=1S/C17H25N3O6S/c1-16(2,3)26-15(21)19-9-7-17(18,8-10-19)13-6-5-12(27(4,24)25)11-14(13)20(22)23/h5-6,11H,7-10,18H2,1-4H3
InChIKey
TZGQSNRENCNEOD-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)(N)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)OC(C)(C)C
Isomeric Smiles
C1C(CCN(C1)C(=O)OC(C)(C)C)(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)N
Calculated Properties
JChem
Acid pKa
19.663406
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.9336716
LogD (pH = 7.4)
-0.3116054
Log P
0.73002696
Molar Refractivity
100.9008
Polarizability
39.386375
Polar Surface Area
135.52
Rotatable Bonds
5
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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