1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S)-2-[[(6-bromo-1H-indazol-4-yl)amino]methyl]cyclohex-3-en-1-ol

2.1.2 InChI

InChI=1S/C14H16BrN3O/c15-10-5-12(11-8-17-18-13(11)6-10)16-7-9-3-1-2-4-14(9)19/h1,3,5-6,8-9,14,16,19H,2,4,7H2,(H,17,18)/t9-,14+/m0/s1

2.1.3 InChI Key

KUCFPVMNWYCZRO-LKFCYVNXSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hu6

2.3 Create Date

2021-07-24

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₆BrN₃O
Molecular Weight	322.20 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	60.9
Heavy Atom Count	19
Formal Charge	0
Complexity	339
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

(1R,2S)-2-[[(6-bromo-1H-indazol-4-yl)amino]methyl]cyclohex-3-en-1-ol