Molecule

ID:129693

General Information
Structure
Molecular Formula
C₂₇H₂₈N₄O₄
Molecular Mass
472.53562
Exact Mass
472.2110554
Charge
0
InChI
InChI=1S/C23H24N4.C4H4O4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27;5-3(6)1-2-4(7)8/h3-8,10-15H,9,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKey
USQAILMOWHOBTK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)O.CN(CCCN1c2ncccc2N=C(c2c1cccc2)c1ccccc1)C
Isomeric Smiles
O=C(O)/C=C/C(=O)O.N1=C(c2ccccc2)c2ccccc2N(c2ncccc12)CCCN(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.438736
LogD (pH = 7.4)
2.9445984
Log P
4.740103
Molar Refractivity
113.7451
Polarizability
42.340797
Polar Surface Area
31.73
Rotatable Bonds
7
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
References
Bioactivity
Navigation