Molecule

ID:127321

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₂O₄P
Molecular Mass
312.301301
Exact Mass
312.12389379
Charge
0
InChI
InChI=1S/C14H21N2O4P/c1-3-16(4-2)9-8-11-10-15-12-6-5-7-13(14(11)12)20-21(17,18)19/h5-7,10,15H,3-4,8-9H2,1-2H3,(H2,17,18,19)
InChIKey
AAVKQQUBPHSCML-UHFFFAOYSA-N
Canonic Smiles
CCN(CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)CC
Isomeric Smiles
CCN(CC)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
Calculated Properties
JChem
Acid pKa
1.7448806
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.55482113
LogD (pH = 7.4)
-0.17772983
Log P
0.5772475
Molar Refractivity
82.7932
Polarizability
32.864376
Polar Surface Area
85.79
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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