Molecule

ID:120305

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁N₃O₃
Molecular Mass
409.52124
Exact Mass
409.23654187
Charge
0
InChI
InChI=1S/C24H31N3O3/c1-30-23(28)17-6-4-8-20(14-17)25-24(29)27-11-5-7-16-12-18-13-19(22(16)27)15-26-10-3-2-9-21(18)26/h4,6,8,12,14,18-19,21-22H,2-3,5,7,9-11,13,15H2,1H3,(H,25,29)/t18?,19?,21-,22-/m1/s1
InChIKey
NAMYNPZIGRLNHM-SLMMIHQXSA-N
Canonic Smiles
COC(=O)c1cccc(c1)NC(=O)N1CCCC2=C[C@@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
Isomeric Smiles
C(=O)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)Nc1cc(C(=O)OC)ccc1
Calculated Properties
JChem
Acid pKa
12.955128
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.22441715
LogD (pH = 7.4)
1.0259311
Log P
3.1714952
Molar Refractivity
118.5241
Polarizability
44.91501
Polar Surface Area
61.88
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