Molecule

ID:1755

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₇N₅
Molecular Mass
457.56888
Exact Mass
457.22664589
Charge
0
InChI
InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1
InChIKey
WFSFNKVFXLIZIY-MHZLTWQESA-N
Canonic Smiles
n1ccc(cc1)c1cc(nnc1c1ccc2c(c1)cccc2)N1CCN[C@H](C1)Cc1ccccc1
Isomeric Smiles
C1CN(C[C@H](Cc2ccccc2)N1)c1nnc(c2cc3ccccc3cc2)c(c1)c1ccncc1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4331796
LogD (pH = 7.4)
3.9925737
Log P
5.4673834
Molar Refractivity
142.4934
Polarizability
57.999935
Polar Surface Area
53.94
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.75
LOG S
-5.47
Solubility (Water)
1.57e-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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