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BAY-1316957 5mg

CAT: 0628-A19495-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A19495-5Size:5 mg
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CAS Number
1613264-40-6

Chemical Information

2-(9-Ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CAS Number1613264-40-6
PubChem CID90202558
IUPAC Name2-(9-ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
Molecular FormulaC27H27N3O3
Molecular Weight441.5
XLogP4.9
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity704
SMILES
CCN1C2=C(C=C(C=C2)C)C3=C1C=CC(=C3)C4=NC5=C(N4CCOC)C=CC(=C5C)C(=O)O
InChI
InChI=1S/C27H27N3O3/c1-5-29-22-9-6-16(2)14-20(22)21-15-18(7-10-23(21)29)26-28-25-17(3)19(27(31)32)8-11-24(25)30(26)12-13-33-4/h6-11,14-15H,5,12-13H2,1-4H3,(H,31,32)
InChIKey
FHXIZAPGGULPIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(9-Ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CAS: 1613264-40-6
CID: 90202558
Formula: C27H27N3O3
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass441.20524173
Monoisotopic Mass441.20524173
Topological Polar Surface Area69.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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