Molecule

ID:13156

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₃O₄
Molecular Mass
305.32906
Exact Mass
305.1375561
Charge
0
InChI
InChI=1S/C15H19N3O4/c1-10(20)12-13(11-4-2-3-5-17-11)18(15(22)14(12)21)8-6-16-7-9-19/h2-5,13,16,19,21H,6-9H2,1H3
InChIKey
JIEMSNFPBNTNMB-UHFFFAOYSA-N
Canonic Smiles
OCCNCCN1C(c2ccccn2)C(=C(C1=O)O)C(=O)C
Isomeric Smiles
C1(=C(C(=O)N(C1c1ncccc1)CCNCCO)O)C(=O)C
Calculated Properties
JChem
Acid pKa
6.898792
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.2103457
LogD (pH = 7.4)
-3.2407947
Log P
-3.1924698
Molar Refractivity
80.3071
Polarizability
30.96595
Polar Surface Area
102.76
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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