Molecule

ID:3828

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄BrN₃O
Molecular Mass
344.20586
Exact Mass
343.03202408
Charge
0
InChI
InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
InChIKey
BVTBOJXEAPSOEB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)c(c(c1)c1cc2c([nH]1)ccc(c2)C(=[NH2+])N)[O-]
Isomeric Smiles
c1(ccc2c(c1)cc([nH]2)c1cc(C)cc(c1[O-])Br)C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
8.188643
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.2258891
LogD (pH = 7.4)
2.409081
Log P
3.2118003
Molar Refractivity
109.8259
Polarizability
35.184097
Polar Surface Area
90.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.21
LOG S
-5.45
Solubility (Water)
1.41e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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