Molecule

ID:4563

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₅O₂
Molecular Mass
379.4555
Exact Mass
379.20082507
Charge
0
InChI
InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)
InChIKey
QZGJNFBMYYEFGM-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc2c1ncc(c2NC1CCOCC1)C(=O)NCc1ccccc1
Isomeric Smiles
O=C(NCc1ccccc1)c1cnc2n(CC)ncc2c1NC1CCOCC1
Calculated Properties
JChem
Acid pKa
14.781194
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.6634032
LogD (pH = 7.4)
1.8070751
Log P
1.809335
Molar Refractivity
121.0904
Polarizability
41.262684
Polar Surface Area
81.07
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.61
LOG S
-3.9
Solubility (Water)
4.73e-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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