Molecule

ID:4625

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O₃
Molecular Mass
311.33518
Exact Mass
311.12699142
Charge
0
InChI
InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)
InChIKey
GVMUNGGWXRKCEU-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)N(CCOc1ccc(cc1)c1ccc(cc1)C#N)C
Isomeric Smiles
c1cc(ccc1c1ccc(cc1)C#N)OCCN(C)C(=O)NO
Calculated Properties
JChem
Acid pKa
10.062014
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.227696
LogD (pH = 7.4)
2.2267756
Log P
2.2277076
Molar Refractivity
86.1106
Polarizability
34.102905
Polar Surface Area
85.59
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.45
LOG S
-4.21
Solubility (Water)
1.93e-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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