Molecule

ID:4584

General Information
Structure
Molecular Formula
C₁₉H₁₈N₄O
Molecular Mass
318.37242
Exact Mass
318.14806122
Charge
0
InChI
InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
InChIKey
WVLDNAVUCUAGDP-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1c(ccc1c1ccccc1)c1ccccc1)NC(=N)N
Isomeric Smiles
c1cc(ccc1)c1ccc(n1CC(=O)NC(=N)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.296335
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.5309092
LogD (pH = 7.4)
2.7131662
Log P
2.8071907
Molar Refractivity
104.4844
Polarizability
38.601204
Polar Surface Area
83.9
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.73
LOG S
-4.15
Solubility (Water)
2.28e-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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