Molecule

ID:62386

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₄S
Molecular Mass
320.79238
Exact Mass
320.05975571
Charge
0
InChI
InChI=1S/C12H16N2O4S.ClH/c1-19(17,18)14-6-4-9(5-7-14)11-3-2-10(8-13-11)12(15)16;/h2-3,8-9H,4-7H2,1H3,(H,15,16);1H
InChIKey
HMXOHELGOIHQRQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)C1CCN(CC1)S(=O)(=O)C.Cl
Isomeric Smiles
S(=O)(=O)(N1CCC(c2ncc(C(=O)O)cc2)CC1)C.Cl
Calculated Properties
JChem
Acid pKa
3.8831415
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.025415
LogD (pH = 7.4)
-3.5424879
Log P
-0.55122846
Molar Refractivity
69.3473
Polarizability
27.486313
Polar Surface Area
87.57
Rotatable Bonds
2
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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