Molecule

ID:2690

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₃N₂O₇P
Molecular Mass
362.315381
Exact Mass
362.12428772
Charge
0
InChI
InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m1/s1
InChIKey
NHVFCSUYJRWFNW-GFCCVEGCSA-N
Canonic Smiles
CCCC[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
Isomeric Smiles
CCCC[C@@H](NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.1914235
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-4.007439
LogD (pH = 7.4)
-4.805932
Log P
-2.683468
Molar Refractivity
85.7148
Polarizability
33.65195
Polar Surface Area
149.21
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.29
LOG S
-2.72
Solubility (Water)
6.87e-01 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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