Molecule

ID:1826

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₂O₅P
Molecular Mass
418.423241
Exact Mass
418.1657586
Charge
0
InChI
InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1
InChIKey
CWJPVKSBGVPXRD-QMTMVMCOSA-N
Canonic Smiles
C[C@@H](C(=O)O)NC(=O)[C@@H](C[P@@](=O)([C@@H](N)C)O)Cc1ccc(cc1)c1ccccc1
Isomeric Smiles
C[C@H](N)[P@@](=O)(O)C[C@H](C(=O)N[C@@H](C)C(=O)O)Cc1ccc(cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
-0.035919365
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.8203169
LogD (pH = 7.4)
-2.6071682
Log P
0.46133944
Molar Refractivity
110.95
Polarizability
44.807198
Polar Surface Area
129.72
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.22
LOG S
-4.7
Solubility (Water)
8.35e-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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