Molecule

ID:83729

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃Cl₂NO₄
Molecular Mass
246.08842
Exact Mass
245.02216326
Charge
0
InChI
InChI=1S/C7H12ClN.ClHO4/c8-3-6-5-1-2-7(6)9-4-5;2-1(3,4)5/h5-7,9H,1-4H2;(H,2,3,4,5)
InChIKey
UABGPSRVIYETAK-UHFFFAOYSA-N
Canonic Smiles
[O-][Cl](=O)(=O)=O.ClCC1C2CCC1[NH2+]C2
Isomeric Smiles
[Cl](=O)(=O)(=O)[O-].[NH2+]1C2C(CCl)C(C1)CC2
Calculated Properties
JChem
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
-2.304454
LogD (pH = 7.4)
-2.0502405
Log P
0.9331375
Molar Refractivity
50.013
Polarizability
15.454411
Polar Surface Area
16.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation