Molecule

ID:4322

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈N₆O
Molecular Mass
368.47592
Exact Mass
368.23245955
Charge
0
InChI
InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
InChIKey
YPYWONAECUVKHY-MRXNPFEDSA-N
Canonic Smiles
CC[C@@H](Nc1nc(N(Cc2ccccc2)C)c2c(n1)n(cn2)C(C)C)CO
Isomeric Smiles
OC[C@@H](CC)Nc1nc2n(C(C)C)cnc2c(n1)N(Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
14.330074
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.948848
LogD (pH = 7.4)
3.507221
Log P
3.5280488
Molar Refractivity
110.3791
Polarizability
41.175545
Polar Surface Area
79.1
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.45
LOG S
-3.19
Solubility (Water)
2.40e-01 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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