Molecule

ID:2629

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₆O₃
Molecular Mass
370.40568
Exact Mass
370.17533859
Charge
0
InChI
InChI=1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)
InChIKey
PUOZHLHNKHRTOW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN(c2cnc3c(c2)c(N)nc(n3)N)C)cc(c1OC)OC
Isomeric Smiles
c1(nc2c(c(n1)N)cc(cn2)N(Cc1cc(c(c(c1)OC)OC)OC)C)N
Calculated Properties
JChem
Acid pKa
16.08332
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
1.4812332
LogD (pH = 7.4)
1.5069513
Log P
1.5072895
Molar Refractivity
106.3075
Polarizability
38.740566
Polar Surface Area
121.64
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.16
LOG S
-3.02
Solubility (Water)
3.51e-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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