Molecule

ID:1546

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₈N₃O₁₀P
Molecular Mass
571.557081
Exact Mass
571.22948106
Charge
0
InChI
InChI=1S/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m1/s1
InChIKey
JSBQUMXQEBZYPW-OAQYLSRUSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)N(CCCC1CCCCC1)C)NC(=O)N(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)O
Isomeric Smiles
CN(CCCC1CCCCC1)C(=O)[C@@H](CCC(=O)O)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1
Calculated Properties
JChem
Acid pKa
1.7795521
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-3.7873836
LogD (pH = 7.4)
-7.6475735
Log P
1.8116935
Molar Refractivity
139.3922
Polarizability
54.290314
Polar Surface Area
194.01
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.86
LOG S
-5.25
Solubility (Water)
3.21e-03 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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