Molecule

ID:2286

General Information
Structure
Molecular Formula
C₂₃H₃₄N₃O₁₀P
Molecular Mass
543.503921
Exact Mass
543.19818093
Charge
0
InChI
InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16+,17+,18-,19+,20-,23+/m0/s1
InChIKey
ZPHBZEQOLSRPAK-AYVHNPTNSA-N
Canonic Smiles
CC(C[C@H](C(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)N[P@](=O)(O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)C
Isomeric Smiles
CC(C)C[C@@H](N[P@@](=O)(O)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4754798
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-3.9842014
LogD (pH = 7.4)
-5.6396165
Log P
-1.973471
Molar Refractivity
127.4315
Polarizability
52.152042
Polar Surface Area
207.77
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.04
LOG S
-2.81
Solubility (Water)
8.39e-01 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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