Molecule

ID:1178

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₁N₇O
Molecular Mass
411.45914
Exact Mass
411.18075833
Charge
0
InChI
InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)
InChIKey
ADXGNEYLLLSOAR-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2
Isomeric Smiles
O=C1N(c2nc(nc(c2CC1)C)C)Cc1ccc(cc1)c1c(cccc1)c1n[nH]nn1
Calculated Properties
JChem
Acid pKa
7.3994174
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
4.1717606
LogD (pH = 7.4)
3.8886113
Log P
4.17788
Molar Refractivity
130.6065
Polarizability
45.776127
Polar Surface Area
100.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.07
LOG S
-4.1
Solubility (Water)
3.25e-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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