Molecule

ID:131714

General Information
Structure
MolImage
Molecular Formula
C₂₃H₄₄N₂O₄
Molecular Mass
412.60646
Exact Mass
412.3301079
Charge
0
InChI
InChI=1S/C12H23N.C11H21NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h11-13H,1-10H2;8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
InChIKey
BFEVJIUEBDZIJQ-WDBKTSHHSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
4.198628
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0050616
LogD (pH = 7.4)
-0.70934385
Log P
2.3250458
Molar Refractivity
59.0963
Polarizability
23.466265
Polar Surface Area
75.63
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