Molecule

ID:6061

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉N₇O
Molecular Mass
385.42186
Exact Mass
385.16510826
Charge
0
InChI
InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1
InChIKey
PCBWLKUEKANDCL-INIZCTEOSA-N
Canonic Smiles
Oc1ccc2c(c1)C=CC1=CCC=C[C@@H]1N2Cc1cnc2c(n1)c(N)nc(n2)N
Isomeric Smiles
c1nc2nc(N)nc(N)c2nc1CN1[C@H]2C=CCC=C2C=Cc2cc(ccc12)O
Calculated Properties
JChem
Acid pKa
10.158069
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
2.326099
LogD (pH = 7.4)
2.326694
Log P
2.327465
Molar Refractivity
117.4247
Polarizability
41.673046
Polar Surface Area
127.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.44
LOG S
-3.31
Solubility (Water)
1.88e-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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