Molecule

ID:84576

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₄O₂
Molecular Mass
328.75302
Exact Mass
328.07270336
Charge
0
InChI
InChI=1S/C16H13ClN4O2/c1-10-4-5-12-11(7-10)15(20-9-19-12)23-16-13(3-2-6-18-16)21-14(22)8-17/h2-7,9H,8H2,1H3,(H,21,22)
InChIKey
FVOFOUNUDDVHSX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccnc1Oc1ncnc2c1cc(C)cc2
Isomeric Smiles
O(c1ncnc2c1cc(cc2)C)c1c(cccn1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
11.053465
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1849663
LogD (pH = 7.4)
3.184975
Log P
3.185068
Molar Refractivity
88.1688
Polarizability
33.96023
Polar Surface Area
77.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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