Molecule

ID:2962

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₅O₃
Molecular Mass
395.4549
Exact Mass
395.19573969
Charge
0
InChI
InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)
InChIKey
XFOWZKUTPKXWIE-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c2nc([nH]c2c(=O)n(c1=O)CC=C)Cc1ccc(cc1)NC(=O)C
Isomeric Smiles
O=c1n(CC=C)c(=O)c2c(n1CCCC)nc([nH]2)Cc1ccc(cc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
7.8589892
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4792786
LogD (pH = 7.4)
2.369511
Log P
2.480942
Molar Refractivity
111.9964
Polarizability
41.20556
Polar Surface Area
98.4
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.69
LOG S
-3.39
Solubility (Water)
1.60e-01 g/l
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