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MPV-1306

CAT: 0013-GTR19209918-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209918-03Size:25 mg
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Description
MPV-1306
CAS Number
189255-80-9
Smiles
[C@H] (C) (C1=C (C) C (C (O) =O) =CC=C1) C2=CN=CN2
Molecular Formula
C13H14N2O2
Molecular Weight
230.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

OP41H0T9UV
CAS Number189255-80-9
PubChem CID154926040
IUPAC Name3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoic acid
Molecular FormulaC13H14N2O2
Molecular Weight230.26
XLogP2.2
Topological Polar Surface Area66
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity283
SMILES
CC1=C(C=CC=C1C(=O)O)[C@H](C)C2=CN=CN2
InChI
InChI=1S/C13H14N2O2/c1-8-10(4-3-5-11(8)13(16)17)9(2)12-6-14-7-15-12/h3-7,9H,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKey
AKQQNNGMIFWCSO-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of OP41H0T9UV
CAS: 189255-80-9
CID: 154926040
Formula: C13H14N2O2
MW: 230.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight230.26
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass230.105527694
Monoisotopic Mass230.105527694
Topological Polar Surface Area66 Ų
Heavy Atom Count17
Formal Charge0
Complexity283
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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