Molecule

ID:5611

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉N₇O₂
Molecular Mass
435.52206
Exact Mass
435.2382732
Charge
0
InChI
InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
InChIKey
PVTKDXZNSUHUMO-UHFFFAOYSA-N
Canonic Smiles
OCC(=O)N1CCN(CC1)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C(C)C)C
Isomeric Smiles
CC(C)n1c(C)ncc1c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CO)n1
Calculated Properties
JChem
Acid pKa
13.584378
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.80927324
LogD (pH = 7.4)
1.4603654
Log P
1.4879875
Molar Refractivity
123.7079
Polarizability
47.525425
Polar Surface Area
99.41
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.73
LOG S
-3.04
Solubility (Water)
4.01e-01 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