Molecule

ID:5670

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄N₆O₃
Molecular Mass
420.46436
Exact Mass
420.19098866
Charge
0
InChI
InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
InChIKey
FLXGQDHYCWXTAI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Nc2nccc(n2)N(c2ccc3c(c2)[nH]nc3C)C)cc(c1OC)OC
Isomeric Smiles
N(c1cc(c(c(c1)OC)OC)OC)c1nc(ccn1)N(c1cc2c(cc1)c(C)n[nH]2)C
Calculated Properties
JChem
Acid pKa
13.147084
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
3.2776763
LogD (pH = 7.4)
3.4059942
Log P
3.407925
Molar Refractivity
118.8471
Polarizability
45.458576
Polar Surface Area
97.42
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.05
LOG S
-4.09
Solubility (Water)
3.40e-02 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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