Molecule

ID:4834

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₄N₃O₄P
Molecular Mass
389.385321
Exact Mass
389.15044289
Charge
0
InChI
InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1
InChIKey
HFRHWTYCVGKGIE-KRWDZBQOSA-N
Canonic Smiles
NC(=N)Nc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)(CCCc1ccccc1)O
Isomeric Smiles
c1ccccc1CCC[P@](=O)(O)C[C@H](C(=O)O)c1cc(ccc1)NC(=N)N
Calculated Properties
JChem
Acid pKa
1.8999628
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
0.7777887
LogD (pH = 7.4)
-1.0260375
Log P
1.8340226
Molar Refractivity
116.4888
Polarizability
40.06941
Polar Surface Area
136.5
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.25
LOG S
-4.37
Solubility (Water)
1.66e-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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