Molecule

ID:123746

General Information
Structure
Molecular Formula
C₁₀H₁₀ClN₅O₂
Molecular Mass
267.6717
Exact Mass
267.05230227
Charge
0
InChI
InChI=1S/C10H10ClN5O2/c1-15-8-7(9(17)14-10(15)18)16(4-2-3-12)6(5-11)13-8/h2,4-5H2,1H3,(H,14,17,18)
InChIKey
NGAOEDWJAABKJI-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2C
Isomeric Smiles
c12c(c(=O)[nH]c(=O)n1C)n(c(n2)CCl)CCC#N
Calculated Properties
JChem
Acid pKa
9.257344
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3360433
LogD (pH = 7.4)
-0.34188962
Log P
-0.3359682
Molar Refractivity
63.8917
Polarizability
23.40865
Polar Surface Area
91.02
Rotatable Bonds
3
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