CCCC(=O)C1=C(C=CC(C1)(C(=O)OC)O)N
이름: methyl 4-amino-5-butanoyl-1-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILES: CCCC(=O)C1=C(C=CC(C1)(C(=O)OC)O)N

Molecular Processing

Molecular formula
C12H17NO4
Molecular weight
239.27
Exact mass
239.1158
XLogP
0.43
TPSA
89.62
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
17
Rings
1
Aromatic rings
0
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.5
Molar refractivity
61.85

Supplementary Information

InChIKey: VCUBDGMFDSRYFV-UHFFFAOYSA-N
동의어
SCHEMBL3348005VCUBDGMFDSRYFV-UHFFFAOYSA-Nmethyl 4-amino-5-butyryl-1-hydroxycyclohexa-2,4-diene-1-carboxylate
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