Molecule

ID:5190

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₆O₂
Molecular Mass
376.4118
Exact Mass
376.16477391
Charge
0
InChI
InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
InChIKey
BBYRUZKRFAIQSR-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1ccc2c(c1)n(nc2)c1cncc(n1)n1ccc(c1)CC(=O)O)C
Isomeric Smiles
n1cc(nc(c1)n1cc(cc1)CC(=O)O)n1c2c(cn1)ccc(c2)NC(C)C
Calculated Properties
JChem
Acid pKa
3.8526769
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.86436385
LogD (pH = 7.4)
-0.83380127
Log P
1.6103245
Molar Refractivity
117.4818
Polarizability
40.61448
Polar Surface Area
97.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.6
LOG S
-3.35
Solubility (Water)
1.67e-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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