Molecule

ID:1237

General Information
Structure
Molecular Formula
C₂₂H₃₀N₂
Molecular Mass
322.487
Exact Mass
322.24089897
Charge
0
InChI
InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3
InChIKey
NZLBHDRPUJLHCE-UHFFFAOYSA-N
Canonic Smiles
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC
Isomeric Smiles
N(C1Cc2c(C1)cccc2)(CCCN(CC)CC)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5100436
LogD (pH = 7.4)
2.4914336
Log P
4.9862995
Molar Refractivity
105.2157
Polarizability
40.214928
Polar Surface Area
6.48
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.58
LOG S
-4.62
Solubility (Water)
7.82e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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