名称: 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
SMILES:
CC1(CCC(=O)C2=C1C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)CMolecular Processing
Molecular formula
C21H18O3
Molecular weight
318.37
Exact mass
318.1256
XLogP
4.04
TPSA
54.37
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
1
Heavy atoms
24
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.238
Molar refractivity
92.41
Supplementary Information
InChIKey: SXKBXIQTBJQJHN-UHFFFAOYSA-N
同義語
4-((5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl)ethynyl]benzoic acid4-[(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl)ethynyl]benzoic acidSCHEMBL7642401SXKBXIQTBJQJHN-UHFFFAOYSA-N4- [(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl ) ethynyl]benzoic acid4- [(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl) ethynyl]benzoic acid4- [(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl)ethynyl]benzoic acid4-[(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl) ethynyl]benzoic acid
53 件の反応に参加→