Molecule

ID:126726

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁N₅O₂
Molecular Mass
351.40234
Exact Mass
351.16952494
Charge
0
InChI
InChI=1S/C19H21N5O2/c1-23-9-3-4-15(23)10-13-12-21-17-7-6-14(11-16(13)17)22-19-18(24(25)26)5-2-8-20-19/h2,5-8,11-12,15,21H,3-4,9-10H2,1H3,(H,20,22)
InChIKey
YPFIYPNOWVPAPR-UHFFFAOYSA-N
Canonic Smiles
CN1CCCC1Cc1c[nH]c2c1cc(cc2)Nc1ncccc1[N+](=O)[O-]
Isomeric Smiles
CN1CCCC1Cc1c2cc(ccc2[nH]c1)Nc1ncccc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.659166
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3890052
LogD (pH = 7.4)
2.4693773
Log P
4.8243256
Molar Refractivity
101.6209
Polarizability
38.9871
Polar Surface Area
89.77
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation