Molecule

ID:87310

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄ClN₃O
Molecular Mass
203.66926
Exact Mass
203.08253976
Charge
0
InChI
InChI=1S/C8H13N3O.ClH/c1-6-10-7(12)8(11-6)3-2-4-9-5-8;/h9H,2-5H2,1H3,(H,10,11,12);1H
InChIKey
KZPDXOKBRNNZFK-UHFFFAOYSA-N
Canonic Smiles
CC1=NC2(C(=O)N1)CCCNC2.Cl
Isomeric Smiles
Cl.N1=C(NC(=O)C21CNCCC2)C
Calculated Properties
JChem
Acid pKa
13.233561
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.743414
LogD (pH = 7.4)
-2.1830757
Log P
-0.7747052
Molar Refractivity
44.4019
Polarizability
17.485655
Polar Surface Area
53.49
Rotatable Bonds
0
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