CRT0044876 100mg

CAT: 0628-A14304-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A14304-100Size:100 mg

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CAS Number

6960-45-8

Chemical Information

7-nitro-1H-indole-2-carboxylic acid

acts on AP endonuclease, 3'-phosphodiesterase, and 3'-phosphatase activities of APE1; structure in first source

CAS Number	6960-45-8
PubChem CID	81409
IUPAC Name	7-nitro-1H-indole-2-carboxylic acid
Molecular Formula	C9H6N2O4
Molecular Weight	206.15
XLogP	1.7
Topological Polar Surface Area	98.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	288

SMILES

C1=CC2=C(C(=C1)[N+](=O)[O-])NC(=C2)C(=O)O

InChI

InChI=1S/C9H6N2O4/c12-9(13)6-4-5-2-1-3-7(11(14)15)8(5)10-6/h1-4,10H,(H,12,13)

InChIKey

BIUCOFQROHIAEO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6960-45-8

CID: 81409

Formula: C9H6N2O4

MW: 206.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	206.15
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	206.03275668
Monoisotopic Mass	206.03275668
Topological Polar Surface Area	98.9 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	288
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes