Molecule

ID:3241

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆NO₃P
Molecular Mass
277.255501
Exact Mass
277.08678001
Charge
0
InChI
InChI=1S/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1
InChIKey
SLMGIUOAZCYKPE-CQSZACIVSA-N
Canonic Smiles
OP(=O)([C@H](c1ccccc1)NCc1ccccc1)O
Isomeric Smiles
c1cccc(c1)[C@@H](P(=O)(O)O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
-0.72171277
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.861052
LogD (pH = 7.4)
-0.019301718
Log P
0.91378224
Molar Refractivity
74.33
Polarizability
29.281673
Polar Surface Area
69.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.05
LOG S
-2.72
Solubility (Water)
5.24e-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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