Molecule

ID:4032

General Information
Structure
Molecular Formula
C₂₁H₂₀N₆O
Molecular Mass
372.4231
Exact Mass
372.16985929
Charge
0
InChI
InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
InChIKey
HOUSDILKOJMENG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc2c(c1)c(N)cc(n2)C)Nc1ccc2c(c1)c(N)cc(n2)C
Isomeric Smiles
c1c2c(N)cc(C)nc2ccc1NC(=O)Nc1cc2c(N)cc(C)nc2cc1
Calculated Properties
JChem
Acid pKa
11.518541
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.5478865
LogD (pH = 7.4)
-0.4782081
Log P
2.038853
Molar Refractivity
112.4792
Polarizability
43.13769
Polar Surface Area
118.95
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.55
LOG S
-4.53
Solubility (Water)
1.11e-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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