Chemical ID: 4608372

COC(=O)c1ccc(cc1)C2C3CNCC=C3C(=C(C2(C#N)C#N)N)C#N
Chemical ID:
4608372
Name [?]:
methyl 4-(6-amino-5,7,7-tricyano-2,3,8,8a-tetrahydro-1H-isoquinolin-8-yl)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C2C3CNCC=C3C(=C(C2(C#N)C#N)N)C#N
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C20H17N5O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:10.1546
Area:550.19
Solvation:-3.60017
Coulombic:-54.8509
Bond Count [?]
All:29
Single:20
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:359.381
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:1.43
LogP (Chemaxon):-0.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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