Molecule

ID:77264

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrN₂OS
Molecular Mass
337.23482
Exact Mass
335.99319605
Charge
0
InChI
InChI=1S/C14H13BrN2OS/c15-10-1-5-12(6-2-10)17-14(18)9-19-13-7-3-11(16)4-8-13/h1-8H,9,16H2,(H,17,18)
InChIKey
PACVUCFBJXDJNI-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Br)CSc1ccc(cc1)N
Isomeric Smiles
N(c1ccc(cc1)Br)C(=O)CSc1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
13.6018095
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1181543
LogD (pH = 7.4)
3.141929
Log P
3.142241
Molar Refractivity
85.6496
Polarizability
31.715515
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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