Molecule

ID:5467

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₃O₂
Molecular Mass
347.41034
Exact Mass
347.16337693
Charge
0
InChI
InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)
InChIKey
FOHZGCHKLPIBBX-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(o1)c1ccc(c(c1)c1ccc(cc1)C(=O)NCC1CC1)C
Isomeric Smiles
O=C(NCC1CC1)c1ccc(cc1)c1c(C)ccc(c1)c1nnc(o1)C
Calculated Properties
JChem
Acid pKa
14.906275
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1180599
LogD (pH = 7.4)
3.1180608
Log P
3.1180608
Molar Refractivity
112.6204
Polarizability
39.66839
Polar Surface Area
68.02
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.91
LOG S
-4.08
Solubility (Water)
2.88e-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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