Molecule

ID:2165

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₅O₂
Molecular Mass
339.39164
Exact Mass
339.16952494
Charge
0
InChI
InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
InChIKey
YBJANOUTWRTBDK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CN(c1ccc2c(c1)c(N)nc(n2)N)C)OC
Isomeric Smiles
c1(nc2c(c(n1)N)cc(cc2)N(Cc1c(ccc(c1)OC)OC)C)N
Calculated Properties
JChem
Acid pKa
18.53514
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.98121667
LogD (pH = 7.4)
2.2612295
Log P
2.5576286
Molar Refractivity
100.4284
Polarizability
37.76048
Polar Surface Area
99.52
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.68
LOG S
-3.2
Solubility (Water)
2.13e-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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