Molecule

ID:4267

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₄O
Molecular Mass
306.36172
Exact Mass
306.14806122
Charge
0
InChI
InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)
InChIKey
IVUBNTNWKIPCPS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccc(c1)c1cnc2n1nc(NCC1CC1)cc2
Isomeric Smiles
C1CC1CNc1ccc2n(n1)c(cn2)c1cc(ccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
15.980937
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9553059
LogD (pH = 7.4)
2.5964313
Log P
2.6256595
Molar Refractivity
101.6394
Polarizability
34.848488
Polar Surface Area
59.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.88
LOG S
-4.27
Solubility (Water)
1.65e-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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