Molecule

ID:52867

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c1-10-2-3-11-4-7(6-12)9-8(11)5-10/h4,6H,2-3,5H2,1H3
InChIKey
IMLXOMJBYPJJOI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn2c(n1)CN(CC2)C
Isomeric Smiles
C1Cn2c(CN1C)nc(c2)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.18583938
LogD (pH = 7.4)
0.30675256
Log P
0.30853558
Molar Refractivity
46.009
Polarizability
17.139263
Polar Surface Area
38.13
Rotatable Bonds
1
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