Molecule

ID:6118

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇N₂O₃P
Molecular Mass
374.413741
Exact Mass
374.17592936
Charge
0
InChI
InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1
InChIKey
KGUVBHLPMGERAT-NIYFSFCBSA-N
Canonic Smiles
ONC(=O)[C@H](N([P@](=O)(c1ccccc1)C)Cc1ccccc1)CC(C)C
Isomeric Smiles
c1(ccccc1)[P@](=O)(C)N(Cc1ccccc1)[C@@H](C(=O)NO)CC(C)C
Calculated Properties
JChem
Acid pKa
8.71847
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0261595
LogD (pH = 7.4)
3.0215225
Log P
3.042
Molar Refractivity
104.4078
Polarizability
40.870487
Polar Surface Area
69.64
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.35
LOG S
-4.72
Solubility (Water)
7.15e-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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