Molecule

ID:4880

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉N₃O₂
Molecular Mass
357.40516
Exact Mass
357.14772686
Charge
0
InChI
InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)
InChIKey
MINVOLKUPZPDNX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(c2cc3c([nH]2)ccc(c3)C(=[NH2+])N)c(c(c1)c1ccccc1)[O-]
Isomeric Smiles
c1(ccc2c(c1)cc([nH]2)c1cc(OC)cc(c1[O-])c1ccccc1)C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
9.351844
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3374622
LogD (pH = 7.4)
1.6954935
Log P
3.3028953
Molar Refractivity
128.7613
Polarizability
44.416298
Polar Surface Area
99.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.44
LOG S
-6.17
Solubility (Water)
2.78e-04 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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