Molecule

ID:2349

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁NO₅S
Molecular Mass
421.55024
Exact Mass
421.1922941
Charge
0
InChI
InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3-,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
InChIKey
DDVBPZROPPMBLW-ZJBINBEQSA-N
Canonic Smiles
O=C1SC[C@H](N1)[C@@]1(O)C[C@H]2C[C@H](O1)CC[C@H](C)/C=C\C=C/CC/C(=C\C(=O)O2)/C
Isomeric Smiles
S1C[C@H](NC1=O)[C@@]1(O[C@@H]2CC[C@@H](/C=C\C=C/CC/C(=C\C(=O)O[C@H](C2)C1)/C)C)O
Calculated Properties
JChem
Acid pKa
11.356813
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.314082
LogD (pH = 7.4)
4.3140354
Log P
4.314083
Molar Refractivity
115.9611
Polarizability
44.748425
Polar Surface Area
84.86
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.0
LOG S
-4.31
Solubility (Water)
2.04e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation