Molecule

ID:74624

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClN₂O₂
Molecular Mass
328.79278
Exact Mass
328.09785547
Charge
0
InChI
InChI=1S/C18H17ClN2O2/c1-18(2)7-13(22)16-14(8-18)23-17(21)12(9-20)15(16)10-3-5-11(19)6-4-10/h3-6,15H,7-8,21H2,1-2H3
InChIKey
WDYBCSVEZBEZHB-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)OC2=C(C1c1ccc(cc1)Cl)C(=O)CC(C2)(C)C
Isomeric Smiles
O1C(=C(C(C2=C1CC(CC2=O)(C)C)c1ccc(cc1)Cl)C#N)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.063042
LogD (pH = 7.4)
3.0631588
Log P
3.0631602
Molar Refractivity
99.8444
Polarizability
34.10117
Polar Surface Area
76.11
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