Molecule

ID:2312

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₆O₂
Molecular Mass
340.3797
Exact Mass
340.16477391
Charge
0
InChI
InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
InChIKey
HZTFNSCZLJLPEO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CN(c1cnc2c(c1)c(N)nc(n2)N)C)OC
Isomeric Smiles
c12c(nc(nc2N)N)ncc(N(C)Cc2c(ccc(c2)OC)OC)c1
Calculated Properties
JChem
Acid pKa
16.083317
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
1.6389079
LogD (pH = 7.4)
1.6646225
Log P
1.6649607
Molar Refractivity
99.8443
Polarizability
36.205944
Polar Surface Area
112.41
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.14
LOG S
-2.98
Solubility (Water)
3.53e-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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