Molecule

ID:60105

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃N₃O₅S
Molecular Mass
381.44662
Exact Mass
381.13584185
Charge
0
InChI
InChI=1S/C17H23N3O5S/c21-16(4-5-17(22)23)19(14-15-6-8-18-9-7-15)12-13-26(24,25)20-10-2-1-3-11-20/h4-9H,1-3,10-14H2,(H,22,23)/b5-4+
InChIKey
AIUPTZISCASUBW-SNAWJCMRSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)N(Cc1ccncc1)CCS(=O)(=O)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCCC1)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)
-1.8951864
LogD (pH = 7.4)
-3.3792763
Log P
-1.3188788
Molar Refractivity
96.8354
Polarizability
37.685028
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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