Molecule

ID:107256

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClN₂O₄
Molecular Mass
222.62624
Exact Mass
222.04073452
Charge
0
InChI
InChI=1S/C7H12N2.ClHO4/c1-6-5-7(2)9-4-3-8-6;2-1(3,4)5/h5,8H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
BQGBZGRQYKRVQS-UHFFFAOYSA-M
Canonic Smiles
[O-][Cl](=O)(=O)=O.CC1=NCC[N+]C(=C1)C
Isomeric Smiles
[O-][Cl](=O)(=O)=O.CC1=CC(=NCC[N+]1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.67909735
LogD (pH = 7.4)
0.42746598
Log P
0.49856862
Molar Refractivity
40.0562
Polarizability
14.517888
Polar Surface Area
25.95
Rotatable Bonds
0
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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