Molecule

ID:127390

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃O₃
Molecular Mass
301.34036
Exact Mass
301.14264148
Charge
0
InChI
InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1
InChIKey
FWVHWDSCPKXMDB-LSDHHAIUSA-N
Canonic Smiles
O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1NCCC[C@H]1O
Isomeric Smiles
O=c1c2ccccc2ncn1CC(=O)C[C@@H]1NCCC[C@H]1O
Calculated Properties
JChem
Acid pKa
14.475526
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.7970114
LogD (pH = 7.4)
-1.5350897
Log P
0.33671957
Molar Refractivity
83.4392
Polarizability
31.22692
Polar Surface Area
82.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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