Molecule

ID:17627

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃
Molecular Mass
139.19822
Exact Mass
139.11094743
Charge
0
InChI
InChI=1S/C7H13N3/c1-5-7(3-4-8)6(2)10-9-5/h3-4,8H2,1-2H3,(H,9,10)
InChIKey
MBQAPXFDQYOMRE-UHFFFAOYSA-N
Canonic Smiles
NCCc1c(C)n[nH]c1C
Isomeric Smiles
c1(c(n[nH]c1C)C)CCN
Calculated Properties
JChem
Acid pKa
16.283825
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.981814
LogD (pH = 7.4)
-2.173877
Log P
0.02279094
Molar Refractivity
42.715
Polarizability
15.78837
Polar Surface Area
54.7
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