Molecule

ID:10868

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₃O₃
Molecular Mass
309.3193
Exact Mass
309.11134136
Charge
0
InChI
InChI=1S/C17H15N3O3/c21-16(13-8-4-5-9-14(13)17(22)23)18-15-10-11-20(19-15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,23)(H,18,19,21)
InChIKey
OBTVALCREXQEBN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)NC1=NN(CC1)c1ccccc1
Isomeric Smiles
N1=C(NC(=O)c2c(C(=O)O)cccc2)CCN1c1ccccc1
Calculated Properties
JChem
Acid pKa
3.3618228
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.80340356
LogD (pH = 7.4)
-0.63228196
Log P
1.1361454
Molar Refractivity
95.6418
Polarizability
31.75438
Polar Surface Area
82.0
Rotatable Bonds
3
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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