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Chemical ID: 4528983
Chemical ID:
4528983
Name [?]:
2-acetyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILES [?]:
CC(=O)N1CCc2ccccc2C1C#N
InChi [?]:
InChI=1/C12H12N2O/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13/h2-5,12H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,8,11,6,5,14,2,7,12,13,15,4,3/rA:15cCCONCCCCCCCCCCN/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s4s12;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.86223 |
Area: | 356.955 |
Solvation: | -3.06164 |
Coulombic: | -18.8389 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 200.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.77 |
LogP (Chemaxon): | 1.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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