Molecule

ID:5002

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₂O₈P
Molecular Mass
464.405561
Exact Mass
464.1348524
Charge
0
InChI
InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1
InChIKey
ICACWKLCNCPHAM-YJBOKZPZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)NC[P@](=O)(O[C@H](C(=O)O)Cc1ccccc1)O)C)OCc1ccccc1
Isomeric Smiles
C(=O)(OCc1ccccc1)N[C@H](C(=O)NC[P@@](=O)(O)O[C@H](C(=O)O)Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
0.89551497
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.6170411
LogD (pH = 7.4)
-3.282744
Log P
2.2248669
Molar Refractivity
113.1527
Polarizability
44.690918
Polar Surface Area
151.26
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.21
LOG S
-4.34
Solubility (Water)
2.13e-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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