Molecule

ID:44464

General Information
Structure
MolImage
Molecular Formula
C₅₄H₄₈N₁₀O₉
Molecular Mass
981.02052
Exact Mass
980.36057317
Charge
0
InChI
InChI=1S/2C27H23N5O4.H2O/c2*33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18;/h2*1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32);1H2
InChIKey
RMLBRQOAEVVSDF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1ccc2c(c1)oc(cc2=O)c1nnn[nH]1.O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1ccc2c(c1)oc(cc2=O)c1nnn[nH]1.O
Isomeric Smiles
c1cccc(c1)CCCCOc1ccc(cc1)C(=O)Nc1ccc2c(c1)oc(cc2=O)c1[nH]nnn1.c1cccc(c1)CCCCOc1ccc(cc1)C(=O)Nc1ccc2c(c1)oc(cc2=O)c1[nH]nnn1.O
Calculated Properties
JChem
Acid pKa
1.7280835
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.8283796
LogD (pH = 7.4)
2.825402
Log P
4.437205
Molar Refractivity
139.2753
Polarizability
50.51781
Polar Surface Area
119.09
Rotatable Bonds
18
Lipinski's Rule of Five
false
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