Molecule

ID:39978

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₄O
Molecular Mass
240.68942
Exact Mass
240.07778874
Charge
0
InChI
InChI=1S/C10H13ClN4O/c11-8-1-2-9(14-13-8)15-5-3-7(4-6-15)10(12)16/h1-2,7H,3-6H2,(H2,12,16)
InChIKey
BTUDQZJQBUPWRV-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1ccc(nn1)Cl
Isomeric Smiles
N1(c2nnc(cc2)Cl)CCC(C(=O)N)CC1
Calculated Properties
JChem
Acid pKa
14.840873
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5685036
LogD (pH = 7.4)
0.5686923
Log P
0.5686947
Molar Refractivity
64.5767
Polarizability
23.225435
Polar Surface Area
72.11
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