C1CCC(C1)C2C3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=C4)C(=O)O
Название: 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILES: C1CCC(C1)C2C3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=C4)C(=O)O

Molecular Processing

Molecular formula
C24H22ClN3O2
Molecular weight
419.91
Exact mass
419.1401
XLogP
5.26
TPSA
76.69
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
30
Rings
5
Aromatic rings
2
Saturated rings
1
Aliphatic rings
3
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.375
Molar refractivity
116.14

Supplementary Information

InChIKey: XNULRSOGWPFPBL-UHFFFAOYSA-N
Синонимы
SCHEMBL551568XNULRSOGWPFPBL-UHFFFAOYSA-N(+/-)-(3SR,3aRS)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acidYQB65066(+/-)(3SR,3aRS)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid
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