Molecule

ID:1844

General Information
Structure
Molecular Formula
C₂₃H₂₈N₄O
Molecular Mass
376.49462
Exact Mass
376.22631154
Charge
0
InChI
InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m1/s1
InChIKey
BXYGSMRTHHSAHZ-WOJBJXKFSA-N
Canonic Smiles
O=C1[C@H](CCCC[C@@H]1Cc1ccc(cc1)C(=N)N)Cc1ccc(cc1)C(=N)N
Isomeric Smiles
NC(=N)c1ccc(C[C@H]2CCCC[C@H](Cc3ccc(cc3)C(=N)N)C2=O)cc1
Calculated Properties
JChem
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.81427425
LogD (pH = 7.4)
-0.7967586
Log P
4.0164175
Molar Refractivity
134.7344
Polarizability
43.232685
Polar Surface Area
116.81
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.9
LOG S
-4.81
Solubility (Water)
5.80e-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