Molecule

ID:34902

General Information
Structure
Molecular Formula
C₉H₁₆BrN₃
Molecular Mass
246.14744
Exact Mass
245.05275953
Charge
0
InChI
InChI=1S/C9H16BrN3/c1-7-9(10)8(2)13(11-7)6-5-12(3)4/h5-6H2,1-4H3
InChIKey
LKVMCOCERDLAHY-UHFFFAOYSA-N
Canonic Smiles
CN(CCn1nc(c(c1C)Br)C)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)CCN(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.4679543
LogD (pH = 7.4)
0.2527023
Log P
1.5194346
Molar Refractivity
70.3445
Polarizability
22.274035
Polar Surface Area
21.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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