Molecule

ID:6237

General Information
Structure
Molecular Formula
C₁₉H₂₈ClNO₆
Molecular Mass
401.88172
Exact Mass
401.1605153
Charge
0
InChI
InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1
InChIKey
MSHZHSPISPJWHW-PVDLLORBSA-N
Canonic Smiles
CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)NC(=O)CCl
Isomeric Smiles
N(C(=O)O[C@@H]1CC[C@@]2(OC2)[C@H]([C@@H]1OC)[C@]1(O[C@@H]1CC=C(C)C)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
7.3115864
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2370756
LogD (pH = 7.4)
1.9021959
Log P
2.24365
Molar Refractivity
98.4515
Polarizability
39.307835
Polar Surface Area
89.69
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.52
LOG S
-4.23
Solubility (Water)
2.34e-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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