Molecule

ID:5213

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₀N₂O₄
Molecular Mass
446.5381
Exact Mass
446.22055745
Charge
0
InChI
InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
InChIKey
ZKEZEXYKYHYIMQ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOCC1)Cn1c2cc(ccc2c(c1c1ccccc1)C1CCCCC1)C(=O)O
Isomeric Smiles
C1COCCN1C(=O)Cn1c2cc(C(=O)O)ccc2c(C2CCCCC2)c1c1ccccc1
Calculated Properties
JChem
Acid pKa
3.8990693
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9287825
LogD (pH = 7.4)
1.321303
Log P
4.535375
Molar Refractivity
127.2774
Polarizability
51.27625
Polar Surface Area
71.77
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.75
LOG S
-5.53
Solubility (Water)
1.33e-03 g/l
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
References
Bioactivity
Navigation