Molecule

ID:132666

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O₅S
Molecular Mass
391.44144
Exact Mass
391.12019179
Charge
0
InChI
InChI=1S/C18H21N3O5S/c1-18(2,3)26-13-8-6-12(7-9-13)11-14(17(22)23)20-27-16-15(21(24)25)5-4-10-19-16/h4-10,14,20H,11H2,1-3H3,(H,22,23)
InChIKey
DTMLYWDPCJWGPQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccc(cc1)OC(C)(C)C)NSc1ncccc1[N+](=O)[O-]
Isomeric Smiles
CC(C)(C)Oc1ccc(cc1)CC(C(=O)O)NSc1c(cccn1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
1.8965527
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.395492
LogD (pH = 7.4)
0.43034625
Log P
2.7340083
Molar Refractivity
111.7893
Polarizability
39.585915
Polar Surface Area
117.27
Rotatable Bonds
9
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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