C1CCC2C(C1)C3=C(O2)C(=CC(=C3N)Cl)C(=O)O
Name: 1-amino-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylic acid
SMILES: C1CCC2C(C1)C3=C(O2)C(=CC(=C3N)Cl)C(=O)O

Molecular Processing

Molecular formula
C13H14ClNO3
Molecular weight
267.71
Exact mass
267.0662
XLogP
3.04
TPSA
72.55
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
18
Rings
3
Aromatic rings
1
Saturated rings
1
Aliphatic rings
2
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.462
Molar refractivity
68.45

Supplementary Information

InChIKey: SMBOLLRESUQUSY-UHFFFAOYSA-N
Synonyme
SCHEMBL7304280SMBOLLRESUQUSY-UHFFFAOYSA-N1-amino-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran -4-carboxylic acid1-amino-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylic acid
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