Molecule

ID:2236

General Information
Structure
Molecular Formula
C₂₁H₂₅N₂O₅P
Molecular Mass
416.407361
Exact Mass
416.15010854
Charge
0
InChI
InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)
InChIKey
AQEYCNKFBRLUOT-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cc1c(C)n(c2c1cc(OCCCP(=O)(O)O)cc2)Cc1ccccc1
Isomeric Smiles
c1cc2c(cc1OCCCP(=O)(O)O)c(c(n2Cc1ccccc1)C)CC(=O)N
Calculated Properties
JChem
Acid pKa
1.8091886
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.7067765
LogD (pH = 7.4)
-0.7754964
Log P
1.5822951
Molar Refractivity
111.5947
Polarizability
43.89965
Polar Surface Area
114.78
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.07
LOG S
-4.09
Solubility (Water)
3.38e-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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