Molecule

ID:117820

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-8-2-3-10(13-12-8)14-6-4-9(5-7-14)11(15)16/h2-3,9H,4-7H2,1H3,(H,15,16)
InChIKey
LLSIANFQCNHJPF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(nn1)C
Isomeric Smiles
N1(c2nnc(cc2)C)CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.697475
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0522631
LogD (pH = 7.4)
-2.5796478
Log P
-0.27653325
Molar Refractivity
61.4799
Polarizability
22.321678
Polar Surface Area
66.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation