Molecule

ID:77384

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
InChIKey
RXZQHZDTHUUJQJ-LURJTMIESA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccco1)N
Isomeric Smiles
N[C@H](C(=O)O)Cc1ccco1
Calculated Properties
JChem
Acid pKa
1.9870129
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3531523
LogD (pH = 7.4)
-2.3597186
Log P
-2.3532622
Molar Refractivity
37.6176
Polarizability
14.820438
Polar Surface Area
76.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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