Molecule

ID:2025

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₃O₈P
Molecular Mass
445.403981
Exact Mass
445.1614015
Charge
0
InChI
InChI=1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1
InChIKey
HARXAJAHMRMERT-HOTGVXAUSA-N
Canonic Smiles
CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(C)C)OP(=O)(O)O
Isomeric Smiles
OP(=O)(O[C@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCC)O
Calculated Properties
JChem
Acid pKa
1.4196012
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.49459127
LogD (pH = 7.4)
-0.44525573
Log P
2.9081414
Molar Refractivity
110.0117
Polarizability
41.799747
Polar Surface Area
170.78
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.62
LOG S
-4.39
Solubility (Water)
1.81e-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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