Molecule

ID:4701

General Information
Structure
Molecular Formula
C₁₇H₂₆N₂O₃S
Molecular Mass
338.46494
Exact Mass
338.1664137
Charge
0
InChI
InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1
InChIKey
XBYJCVDSFWJBSM-OAHLLOKOSA-N
Canonic Smiles
CCCC(C(=O)N[C@H]1Cc2c(C1)ccc(c2)S(=O)(=O)N)CCC
Isomeric Smiles
c1c(ccc2c1C[C@@H](C2)NC(=O)C(CCC)CCC)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.1878
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9339917
LogD (pH = 7.4)
2.9333785
Log P
2.9340053
Molar Refractivity
91.4733
Polarizability
36.339478
Polar Surface Area
89.26
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.97
LOG S
-4.15
Solubility (Water)
2.37e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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