Molecule

ID:4586

General Information
Structure
Molecular Formula
C₁₉H₁₈N₄O₂
Molecular Mass
334.37182
Exact Mass
334.14297584
Charge
0
InChI
InChI=1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)
InChIKey
NVINUNQBDNEMSY-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)ncc1c2c2ccc(c(c2nc1N)C)N
Isomeric Smiles
COc1c(OC)cc2c3c4c(nc(c3cnc2c1)N)c(C)c(N)cc4
Calculated Properties
JChem
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.8424777
LogD (pH = 7.4)
2.3975823
Log P
2.4127164
Molar Refractivity
98.0327
Polarizability
40.22104
Polar Surface Area
96.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.76
LOG S
-4.49
Solubility (Water)
1.09e-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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