Molecule

ID:74598

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-2-5-8-6(9)3-4-7(10)11/h1,3-4H,5H2,(H,8,9)(H,10,11)
InChIKey
HALRXTZFQAPCDC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)NCC#C
Isomeric Smiles
O=C(NCC#C)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.350688
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.531422
LogD (pH = 7.4)
-3.8111217
Log P
-0.39609784
Molar Refractivity
38.9061
Polarizability
14.098563
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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