COC1=C(C2=C(C=C1)C(=CC(=O)O2)NC3=C(C=NC=C3Cl)Cl)OCCCCCC(=O)O
名称: 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid
SMILES: COC1=C(C2=C(C=C1)C(=CC(=O)O2)NC3=C(C=NC=C3Cl)Cl)OCCCCCC(=O)O

Molecular Processing

Molecular formula
C21H20Cl2N2O6
Molecular weight
467.31
Exact mass
466.0698
XLogP
5.27
TPSA
110.89
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
10
Heavy atoms
31
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.286
Molar refractivity
118.17

Supplementary Information

InChIKey: MUBDNAHVEWAGOD-UHFFFAOYSA-N
同義語
CHEMBL10985426-(4-(3,5-dichloropyridin-4-ylamino)-7-methoxy-2-oxo-2H-chromen-8-yloxy)hexanoic acidSCHEMBL3675583MUBDNAHVEWAGOD-UHFFFAOYSA-NBDBM50317607
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