Molecule

ID:131143

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃IN₂O₃
Molecular Mass
300.09419
Exact Mass
299.99709029
Charge
0
InChI
InChI=1S/C7H13IN2O3/c8-4-6(11)10-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)
InChIKey
ZDWGLSKCVZNFLT-UHFFFAOYSA-N
Canonic Smiles
ICC(=O)NCCCC(C(=O)O)N
Isomeric Smiles
C(CC(C(=O)O)N)CNC(=O)CI
Calculated Properties
JChem
Acid pKa
1.5829095
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.65331
LogD (pH = 7.4)
-2.6592877
Log P
-2.6533515
Molar Refractivity
55.7361
Polarizability
22.20822
Polar Surface Area
92.42
Rotatable Bonds
6
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
No Data Available
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Molecule Details
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References
Bioactivity
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