Molecule

ID:64971

General Information
Structure
Molecular Formula
C₂₈H₂₈N₄O₄
Molecular Mass
484.54632
Exact Mass
484.2110554
Charge
0
InChI
InChI=1S/C28H28N4O4/c1-28(2,3)36-17-24(26(33)32-25-15-9-8-14-23(25)30-31-32)29-27(34)35-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-15,22,24H,16-17H2,1-3H3,(H,29,34)/t24-/m0/s1
InChIKey
BWYMWOBVSUAUNL-DEOSSOPVSA-N
Canonic Smiles
O=C(N[C@H](C(=O)n1nnc2c1cccc2)COC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H](C(=O)n1nnc2c1cccc2)COC(C)(C)C
Calculated Properties
JChem
Acid pKa
9.117302
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.5398254
LogD (pH = 7.4)
4.531688
Log P
4.5399303
Molar Refractivity
135.3623
Polarizability
54.66239
Polar Surface Area
95.34
Rotatable Bonds
8
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