Molecule

ID:21628

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c16-11(17)6-10-12(18)14-4-5-15(10)8-9-2-1-3-13-7-9/h1-3,7,10H,4-6,8H2,(H,14,18)(H,16,17)
InChIKey
BJWIGOXECUMUEU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=O)NCCN1Cc1cccnc1
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)Cc1cnccc1
Calculated Properties
JChem
Acid pKa
2.9450536
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.019433
LogD (pH = 7.4)
-3.87046
Log P
-2.9848003
Molar Refractivity
63.8076
Polarizability
24.886675
Polar Surface Area
82.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
5
H Donor
2
Log P
-1.79
LOG S
0.5
Polar Surface Area
82.53
Rotatable Bonds
4
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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