Molecule

ID:4894

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃O₂
Molecular Mass
285.34096
Exact Mass
285.14772686
Charge
0
InChI
InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+
InChIKey
WQGFCATXRXQKNB-GDNZZTSVSA-N
Canonic Smiles
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccn2
Isomeric Smiles
c1(C(=O)O[C@H]2C[C@H]3CC[C@H](N3C)C2)c[nH]c2ncccc12
Calculated Properties
JChem
Acid pKa
11.638246
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.596136
LogD (pH = 7.4)
-0.15200464
Log P
1.7774122
Molar Refractivity
79.298
Polarizability
31.363665
Polar Surface Area
58.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.07
LOG S
-2.46
Solubility (Water)
9.83e-01 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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