Molecule

ID:4673

General Information
Structure
Molecular Formula
C₂₀H₁₄N₆O₂
Molecular Mass
370.36416
Exact Mass
370.11782372
Charge
0
InChI
InChI=1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)
InChIKey
LMDMJDCLPIVGQD-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)Nc1cccc(c1)c1n[nH]c2c1cc(cc2)c1n[nH]cn1
Isomeric Smiles
c1c2c([nH]nc2c2cccc(NC(=O)c3occc3)c2)ccc1c1nc[nH]n1
Calculated Properties
JChem
Acid pKa
9.748339
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.5248022
LogD (pH = 7.4)
3.5230122
Log P
3.5248888
Molar Refractivity
117.0343
Polarizability
41.28277
Polar Surface Area
112.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.52
LOG S
-3.59
Solubility (Water)
9.41e-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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