Molecule

ID:72762

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅N₅O₂
Molecular Mass
391.4662
Exact Mass
391.20082507
Charge
0
InChI
InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9)
InChIKey
JPRXYLQNJJVCMZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1.CN(CCc1c[nH]c2c1cc(cc2)Cn1cncn1)C
Isomeric Smiles
c1cc(cc2c1[nH]cc2CCN(C)C)Cn1cncn1.c1cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
17.23522
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6272316
LogD (pH = 7.4)
-0.37320176
Log P
1.7678794
Molar Refractivity
93.1323
Polarizability
31.647243
Polar Surface Area
49.74
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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