NSC-92828 25mg

CAT: 0628-A22500-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A22500-25Size:25 mg

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CAS Number

13728-56-8

Chemical Information

4-(3-Phenanthryl)butanoic acid

structure in first source

CAS Number	13728-56-8
PubChem CID	96904
IUPAC Name	4-phenanthren-3-ylbutanoic acid
Molecular Formula	C18H16O2
Molecular Weight	264.3
XLogP	4.9
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	338

SMILES

C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3)CCCC(=O)O

InChI

InChI=1S/C18H16O2/c19-18(20)7-3-4-13-8-9-15-11-10-14-5-1-2-6-16(14)17(15)12-13/h1-2,5-6,8-12H,3-4,7H2,(H,19,20)

InChIKey

NYIVWTWKIQOBKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13728-56-8

CID: 96904

Formula: C18H16O2

MW: 264.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	264.3
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	264.115029749
Monoisotopic Mass	264.115029749
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	338
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