Molecule

ID:54856

General Information
Structure
Molecular Formula
C₂₀H₃₁N₃O₄
Molecular Mass
377.47784
Exact Mass
377.23145649
Charge
0
InChI
InChI=1S/C20H31N3O4/c1-20(2,3)27-18(24)22-12-11-21-17-9-13-23(14-10-17)19(25)26-15-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,22,24)
InChIKey
MMPPFABFCSYSQR-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)NCCNC(=O)OC(C)(C)C)OCc1ccccc1
Isomeric Smiles
C(=O)(N1CCC(CC1)NCCNC(=O)OC(C)(C)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.980881
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0910987
LogD (pH = 7.4)
-0.10537474
Log P
2.0996997
Molar Refractivity
103.4747
Polarizability
40.71682
Polar Surface Area
79.9
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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