Molecule

ID:127770

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₂
Molecular Mass
141.16774
Exact Mass
141.0789786
Charge
0
InChI
InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1
InChIKey
OOJZCXFXPZGUBJ-RITPCOANSA-N
Canonic Smiles
N[C@H](C(=O)O)C[C@H]1CC1=C
Isomeric Smiles
O=C(O)[C@@H](N)C[C@@H]1C(=C)C1
Calculated Properties
JChem
Acid pKa
2.5154023
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1111999
LogD (pH = 7.4)
-2.113977
Log P
-2.1110315
Molar Refractivity
36.6948
Polarizability
14.704802
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation