Molecule

ID:5263

General Information
Structure
Molecular Formula
C₂₁H₂₃N₇O₂S
Molecular Mass
437.51802
Exact Mass
437.16339401
Charge
0
InChI
InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)
InChIKey
KRKQVGZXTNLQSV-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)NC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1c1sc(nc1C)C
Isomeric Smiles
C1CN(CCN1C)NC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1c1sc(nc1C)C
Calculated Properties
JChem
Acid pKa
8.736655
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.38406482
LogD (pH = 7.4)
1.4570647
Log P
1.5443518
Molar Refractivity
120.7487
Polarizability
47.27932
Polar Surface Area
106.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.06
LOG S
-4.16
Solubility (Water)
3.03e-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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