Molecule

ID:62711

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₃
Molecular Mass
250.25386
Exact Mass
250.10659033
Charge
0
InChI
InChI=1S/C11H14N4O3/c1-8(16)14-5-6-15(9(7-14)10(17)18)11-12-3-2-4-13-11/h2-4,9H,5-7H2,1H3,(H,17,18)
InChIKey
VWFPQCVLIOPCAC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(CCN1c1ncccn1)C(=O)C
Isomeric Smiles
N1(C(CN(C(=O)C)CC1)C(=O)O)c1ncccn1
Calculated Properties
JChem
Acid pKa
3.779682
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.392045
LogD (pH = 7.4)
-3.7740078
Log P
-0.9066499
Molar Refractivity
63.2481
Polarizability
23.684134
Polar Surface Area
86.63
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