Molecule

ID:60106

General Information
Structure
Molecular Formula
C₁₆H₂₁N₃O₅S
Molecular Mass
367.42004
Exact Mass
367.12019179
Charge
0
InChI
InChI=1S/C16H21N3O5S/c20-15(3-4-16(21)22)18(13-14-5-7-17-8-6-14)11-12-25(23,24)19-9-1-2-10-19/h3-8H,1-2,9-13H2,(H,21,22)/b4-3+
InChIKey
SXFKZRXROBSTJI-ONEGZZNKSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)N(Cc1ccncc1)CCS(=O)(=O)N1CCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCC1)CCN(C(=O)/C=C/C(=O)O)Cc1ccncc1
Calculated Properties
JChem
Acid pKa
3.0438125
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.339755
LogD (pH = 7.4)
-3.823845
Log P
-1.7634474
Molar Refractivity
92.2344
Polarizability
35.85764
Polar Surface Area
107.88
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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