Molecule

ID:123791

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O
Molecular Mass
241.71724
Exact Mass
241.09818983
Charge
0
InChI
InChI=1S/C11H16ClN3O/c1-15(2)6-5-14-11(16)9-4-3-8(13)7-10(9)12/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
InChIKey
MDPZQLSUARJSFC-UHFFFAOYSA-N
Canonic Smiles
CN(CCNC(=O)c1ccc(cc1Cl)N)C
Isomeric Smiles
c1(c(cc(cc1)N)Cl)C(=O)NCCN(C)C
Calculated Properties
JChem
Acid pKa
14.336421
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0471437
LogD (pH = 7.4)
-0.29788548
Log P
0.8413254
Molar Refractivity
67.5574
Polarizability
25.0899
Polar Surface Area
58.36
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