이름: 3-[(6aR,9S,10aR)-7-methyl-2-nitro-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILES:
CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cc([N+](=O)[O-])cc4c3C(CN4)C[C@H]2N(C)C1Molecular Processing
Molecular formula
C20H29N5O3
Molecular weight
387.48
Exact mass
387.227
XLogP
2.72
TPSA
90.75
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
28
Rings
4
Aromatic rings
1
Saturated rings
1
Aliphatic rings
3
Stereo centers
4
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.65
Molar refractivity
107.96
Supplementary Information
InChIKey: KDPADJCVRNAGPZ-NPJFSEQHSA-N
동의어
KDPADJCVRNAGPZ-NPJFSEQHSA-N3-(2,3-dihydro-6-methyl-13-nitro-8alpha-ergolinyl)-1,1-diethylurea
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