Molecule

ID:126016

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₂O₄P
Molecular Mass
270.221561
Exact Mass
270.0769436
Charge
0
InChI
InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)
InChIKey
WTPBXXCVZZZXKR-UHFFFAOYSA-N
Canonic Smiles
CNCCc1c[nH]c2c1c(ccc2)OP(=O)(O)O
Isomeric Smiles
O=P(O)(O)Oc1cccc2c1c(c[nH]2)CCNC
Calculated Properties
JChem
LogD (pH = 7.4)
-1.01
LogD (pH = 5.5)
-0.28
Log P
-0.26
Rotatable Bonds
5
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.75
Polar Surface Area
94.58
Polarizability
25.64
Molar Refractivity
68.00
LOG S
-0.84
Data Source
Names and Identifiers
Registration numbers
Properties
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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