NCS-382

CAT: 0926-VVA50501-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-VVA50501-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

520505-01-5

Smiles

C1CC2=CC=CC=C2C (C (=CC (=O) O) C1) O

Molecular Formula

C13H14O3

Molecular Weight

218.25 g/mol

Controlled

Chemical Information

(2E)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid

CAS Number	520505-01-5
PubChem CID	5875451
IUPAC Name	(2E)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
Molecular Formula	C13H14O3
Molecular Weight	218.25
XLogP	1.5
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	296

SMILES

C1CC2=CC=CC=C2C(/C(=C/C(=O)O)/C1)O

InChI

InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+

InChIKey

UADPGHINQMWEAG-CSKARUKUSA-N

Chemical Structure

2D Structure

CAS: 520505-01-5

CID: 5875451

Formula: C13H14O3

MW: 218.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	218.25
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	218.094294304
Monoisotopic Mass	218.094294304
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	296
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes