Molecule

ID:4594

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₆O₃
Molecular Mass
382.41638
Exact Mass
382.17533859
Charge
0
InChI
InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)
InChIKey
ZZTMFGIGOADCFX-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NOC
Isomeric Smiles
c1cc(c(cc1C(=O)NOC)Nc1c2c(c(cn2ncn1)C(=O)NCC)C)C
Calculated Properties
JChem
Acid pKa
12.859217
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.51444
LogD (pH = 7.4)
2.515105
Log P
2.5151148
Molar Refractivity
117.7302
Polarizability
39.24244
Polar Surface Area
109.65
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.78
LOG S
-4.28
Solubility (Water)
2.00e-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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