Molecule

ID:67911

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrN₃O₂S
Molecular Mass
280.1422
Exact Mass
278.96770958
Charge
0
InChI
InChI=1S/C7H10BrN3O2S/c1-7(2,3)13-6(12)9-5-11-10-4(8)14-5/h1-3H3,(H,9,11,12)
InChIKey
FVENMKPZBGIYPA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nnc(s1)Br)OC(C)(C)C
Isomeric Smiles
s1c(nnc1Br)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.81987
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.40757
LogD (pH = 7.4)
2.4075544
Log P
2.4075701
Molar Refractivity
58.7795
Polarizability
21.631138
Polar Surface Area
64.11
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