Molecule

ID:41852

General Information
Structure
Molecular Formula
C₁₈H₁₈N₄O
Molecular Mass
306.36172
Exact Mass
306.14806122
Charge
0
InChI
InChI=1S/C18H18N4O/c1-23-14-9-7-12(8-10-14)11-15-16(19)21-18(22-17(15)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H4,19,20,21,22)
InChIKey
ZVZZSDWLUKTJPQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cc1c(N)nc(nc1N)c1ccccc1
Isomeric Smiles
n1c(nc(c(c1N)Cc1ccc(cc1)OC)N)c1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.1700144
LogD (pH = 7.4)
3.6637704
Log P
3.970496
Molar Refractivity
104.3616
Polarizability
34.97144
Polar Surface Area
87.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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