Molecule

ID:27304

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O₂
Molecular Mass
307.34648
Exact Mass
307.1320768
Charge
0
InChI
InChI=1S/C18H17N3O2/c1-11-6-7-16-14(8-11)15(18(22)21-19)10-17(20-16)12-4-3-5-13(9-12)23-2/h3-10H,19H2,1-2H3,(H,21,22)
InChIKey
MJESMNVPNAIFRR-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cc(C)cc2)c1cccc(c1)OC
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OC)ccc1)ccc(c2)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.845103
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0729442
LogD (pH = 7.4)
3.073879
Log P
3.073891
Molar Refractivity
89.8104
Polarizability
36.494568
Polar Surface Area
77.24
Rotatable Bonds
3
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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