Molecule

ID:101640

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁N₅
Molecular Mass
355.43564
Exact Mass
355.1796957
Charge
0
InChI
InChI=1S/C22H21N5/c23-17-20-22(25-12-11-24-20)27-15-13-26(14-16-27)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,21H,13-16H2
InChIKey
CHOOTEGPSYFPEQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nccnc1N1CCN(CC1)C(c1ccccc1)c1ccccc1
Isomeric Smiles
c1(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C#N)nccn1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.031646
LogD (pH = 7.4)
3.5805805
Log P
3.8381817
Molar Refractivity
106.7814
Polarizability
40.72406
Polar Surface Area
56.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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