Molecule

ID:78449

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c15-11(13-6-4-12-5-7-13)9-2-1-3-10(8-9)14(16)17/h1-3,8,12H,4-7H2
InChIKey
RTCPOEOGSICKJP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)[N+](=O)[O-])N1CCNCC1
Isomeric Smiles
N1(C(=O)c2cc(ccc2)[N+](=O)[O-])CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5987172
LogD (pH = 7.4)
0.11517297
Log P
0.6752941
Molar Refractivity
63.0099
Polarizability
23.235035
Polar Surface Area
78.16
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