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5-bromo-1H-indole-3-carboxylic acid

5-bromo-1H-indole-3-carboxylic acid

CAS: 10406-06-1

Formula: C9H6BrNO2

SMILES: OC(=O)C1=CNC2=CC=C(Br)C=C12

IUPAC: 5-bromo-1H-indole-3-carboxylic acid

InChI: InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)

Composition: C (45.03%), H (2.52%), Br (33.29%), N (5.83%), O (13.33%)

Molar Mass: 240.056

Atom Count: 19

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 238.958191
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey JVZMBSGNSAHFCY-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.02
Topological Polar Surface Area 53.09
Polarizability 20.66
Ring Count 2
Rotatable Bond Count 1

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