Molecule

ID:37795

General Information
Structure
Molecular Formula
C₁₇H₁₈N₄O₅S
Molecular Mass
390.41362
Exact Mass
390.0997907
Charge
0
InChI
InChI=1S/C17H18N4O5S/c1-26-12-6-4-11(5-7-12)18-13(22)14-19-20-15(27-14)16(23)21-8-2-3-10(9-21)17(24)25/h4-7,10H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)
InChIKey
GCOZTGRFAVBWBX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)c1nnc(s1)C(=O)N1CCCC(C1)C(=O)O
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)OC)C(=O)N1CC(CCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2938988
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.2241288
LogD (pH = 7.4)
-2.4699514
Log P
0.96460575
Molar Refractivity
99.44
Polarizability
36.29765
Polar Surface Area
121.72
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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