이름: 2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile
SMILES:
CC1=CC(=CC2=C1N=C(OC2=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Cl)C#NMolecular Processing
Molecular formula
C18H9Cl2N5O2
Molecular weight
398.21
Exact mass
397.0133
XLogP
3.92
TPSA
97.6
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
2
Heavy atoms
27
Rings
4
Aromatic rings
4
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.056
Molar refractivity
100.1
Supplementary Information
InChIKey: DEHNNYNGLWXVQJ-UHFFFAOYSA-N
동의어
SCHEMBL958594DEHNNYNGLWXVQJ-UHFFFAOYSA-N2-[3-chloro-1-(3-chloro-2-pyridinyl)-1H-pyrazol-5-yl]-6-cyano-8-methyl-4H-3,1-benzoxazin-4-one
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