Molecule

ID:3628

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃
Molecular Mass
259.26062
Exact Mass
259.09569129
Charge
0
InChI
InChI=1S/C13H13N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6-7,18H,5,8,14H2/b11-7-
InChIKey
GUQKPGOLRIKTFQ-XFFZJAGNSA-N
Canonic Smiles
O=CCN1C(=N/C(=C\c2ccc(cc2)O)/C1=O)CN
Isomeric Smiles
NCC1=N/C(=C\c2ccc(O)cc2)/C(=O)N1CC=O
Calculated Properties
JChem
Acid pKa
9.237623
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.717549
LogD (pH = 7.4)
-1.0793843
Log P
-0.8306721
Molar Refractivity
70.5044
Polarizability
26.479347
Polar Surface Area
95.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.23
LOG S
-2.89
Solubility (Water)
3.30e-01 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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