Molecule

ID:115237

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₅O
Molecular Mass
247.29628
Exact Mass
247.14331019
Charge
0
InChI
InChI=1S/C12H17N5O/c1-7-5-10(18)15-11(14-7)17-9(13)6-8(16-17)12(2,3)4/h5-6H,13H2,1-4H3,(H,14,15,18)
InChIKey
ITIBRFCQENNQPR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)[nH]c(n1)n1nc(cc1N)C(C)(C)C
Isomeric Smiles
n1(c2[nH]c(=O)cc(n2)C)nc(cc1N)C(C)(C)C
Calculated Properties
JChem
Acid pKa
10.832986
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2320778
LogD (pH = 7.4)
1.2355868
Log P
1.2357755
Molar Refractivity
81.2578
Polarizability
25.74566
Polar Surface Area
85.3
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