Molecule

ID:86871

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈ClN₃O₂
Molecular Mass
377.90822
Exact Mass
377.18700483
Charge
0
InChI
InChI=1S/C20H28ClN3O2/c1-20(2,3)23-18(25)16-10-13-6-4-5-7-15(13)12-24(16)19(26)14-8-9-22-17(21)11-14/h8-9,11,13,15-16H,4-7,10,12H2,1-3H3,(H,23,25)/t13-,15-,16-/m0/s1
InChIKey
MVKCJUMQNCOFAA-BPUTZDHNSA-N
Canonic Smiles
O=C([C@@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)c1ccnc(c1)Cl)NC(C)(C)C
Isomeric Smiles
N1(C(=O)c2cc(ncc2)Cl)[C@H](C(=O)NC(C)(C)C)C[C@H]2[C@H](C1)CCCC2
Calculated Properties
JChem
Acid pKa
14.374242
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9661891
LogD (pH = 7.4)
2.9661899
Log P
2.9661899
Molar Refractivity
103.5554
Polarizability
39.74862
Polar Surface Area
62.3
Rotatable Bonds
3
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