Molecule

ID:1811

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆N₃O₆P
Molecular Mass
447.421401
Exact Mass
447.1559222
Charge
0
InChI
InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1
InChIKey
WHPKSASOSKNDPY-PKOBYXMFSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@H](P(=O)(O)O)Cc1c[nH]c2c1cccc2)NC(=O)c1ccco1)C
Isomeric Smiles
N(C(=O)c1occc1)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c2c([nH]c1)cccc2)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.4929129
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-0.65886587
LogD (pH = 7.4)
-0.7577003
Log P
1.6397288
Molar Refractivity
114.3709
Polarizability
44.993645
Polar Surface Area
144.66
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.57
LOG S
-3.81
Solubility (Water)
6.88e-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