Molecule

ID:6005

General Information
Structure
Molecular Formula
C₂₄H₂₃N₃O₃
Molecular Mass
401.45772
Exact Mass
401.17394161
Charge
0
InChI
InChI=1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1
InChIKey
UPTQSRGSSJRBKJ-LJQANCHMSA-N
Canonic Smiles
COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1ccc2c(c1)cccc2
Isomeric Smiles
c1c(c(OC)cc2c(ncnc12)N1C[C@@H](CC1)Oc1ccc2ccccc2c1)OC
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.159464
LogD (pH = 7.4)
4.3900137
Log P
4.3939495
Molar Refractivity
116.038
Polarizability
46.666775
Polar Surface Area
56.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.51
LOG S
-4.71
Solubility (Water)
7.89e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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