Molecule

ID:6196

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₅O
Molecular Mass
359.42434
Exact Mass
359.17461032
Charge
0
InChI
InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
InChIKey
OYNURZXTLNNKAP-QGZVFWFLSA-N
Canonic Smiles
N#Cc1ccccc1Cn1c(nc2c(c1=O)cccc2)N1CCC[C@H](C1)N
Isomeric Smiles
N[C@H]1CN(CCC1)c1n(Cc2ccccc2C#N)c(=O)c2c(n1)cccc2
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.57162654
LogD (pH = 7.4)
1.5378115
Log P
2.509473
Molar Refractivity
106.6499
Polarizability
39.381626
Polar Surface Area
85.72
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.64
LOG S
-3.67
Solubility (Water)
7.72e-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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