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Chemical ID: 5179699
Chemical ID:
5179699
Name [?]:
2-acetyl-6-amino-8-isopropyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILES [?]:
CC(C)C1C2CN(CC=C2C(=C(C1(C#N)C#N)N)C#N)C(=O)C
InChi [?]:
InChI=1/C17H19N5O/c1-10(2)15-14-7-22(11(3)23)5-4-12(14)13(6-18)16(21)17(15,8-19)9-20/h4,10,14-15H,5,7,21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,23,9,8,19,6,14,16,2,21,10,11,5,4,12,13,20,15,17,18,7,22/E:(1,2)(8,9)(19,20)/rA:23cCCCCCCNCCCCCCCNCNNCNCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5d9;s10;d11;s4s12;s13;t14;s13;t16;s12;s11;t19;s7;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N5O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.86011 |
Area: | 484.663 |
Solvation: | -3.25647 |
Coulombic: | -41.0821 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.366 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.72 |
LogP (Chemaxon): | -0.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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