Molecule

ID:51086

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₄O₄
Molecular Mass
284.3116
Exact Mass
284.14845514
Charge
0
InChI
InChI=1S/C10H18N4.C2H2O4/c1-7(2)14-4-3-9-8(6-14)10(5-11)13-12-9;3-1(4)2(5)6/h7H,3-6,11H2,1-2H3,(H,12,13);(H,3,4)(H,5,6)
InChIKey
RFJJUWSGYMBQLG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCc1n[nH]c2c1CN(CC2)C(C)C
Isomeric Smiles
c12c([nH]nc2CN)CCN(C1)C(C)C.C(=O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
13.91186
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-5.6124806
LogD (pH = 7.4)
-2.2636817
Log P
-0.069361955
Molar Refractivity
58.7042
Polarizability
22.264282
Polar Surface Area
57.94
Rotatable Bonds
3
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