Molecule

ID:58281

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrN₃
Molecular Mass
216.0784
Exact Mass
215.00580934
Charge
0
InChI
InChI=1S/C7H10BrN3/c8-7-9-6(10-11-7)5-3-1-2-4-5/h5H,1-4H2,(H,9,10,11)
InChIKey
NNCJNEWZPHAAAC-UHFFFAOYSA-N
Canonic Smiles
Brc1[nH]nc(n1)C1CCCC1
Isomeric Smiles
n1c(n[nH]c1Br)C1CCCC1
Calculated Properties
JChem
Acid pKa
7.7127614
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8552895
LogD (pH = 7.4)
2.6915567
Log P
2.8578694
Molar Refractivity
47.7699
Polarizability
17.678492
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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