Molecule

ID:128152

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₃O
Molecular Mass
337.45858
Exact Mass
337.2154125
Charge
0
InChI
InChI=1S/C21H27N3O/c1-4-15(5-2)23-21(25)14-9-17-16-7-6-8-18-20(16)13(11-22-18)10-19(17)24(3)12-14/h6-9,11,14-15,19,22H,4-5,10,12H2,1-3H3,(H,23,25)/t14-,19-/m1/s1
InChIKey
ZQONRMXCBQXYCK-AUUYWEPGSA-N
Canonic Smiles
CCC(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
Isomeric Smiles
[C@H]12C(=C[C@@H](C(=O)NC(CC)CC)CN2C)c2c3c([nH]cc3C1)ccc2
Calculated Properties
JChem
Acid pKa
15.885455
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7688771
LogD (pH = 7.4)
2.5228772
Log P
3.1626508
Molar Refractivity
102.5562
Polarizability
40.551407
Polar Surface Area
48.13
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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