Molecule

ID:2858

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₇N₃O
Molecular Mass
327.37918
Exact Mass
327.13716218
Charge
0
InChI
InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
InChIKey
GAVRMVQHHVMXFD-UHFFFAOYSA-N
Canonic Smiles
[O-]c1c(cccc1c1cc2c([nH]1)ccc(c2)C(=[NH2+])N)c1ccccc1
Isomeric Smiles
c1(ccc2c(c1)cc([nH]2)c1cccc(c1[O-])c1ccccc1)C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
9.359379
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.4955572
LogD (pH = 7.4)
1.8675766
Log P
3.491427
Molar Refractivity
122.2981
Polarizability
41.97781
Polar Surface Area
90.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.41
LOG S
-6.28
Solubility (Water)
1.98e-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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