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Chemical ID: 6935715
Chemical ID:
6935715
Name [?]:
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-butan-1-one
SMILES [?]:
CCC(C)C(=O)N1CCc2ccccc2C1
InChi [?]:
InChI=1/C14H19NO/c1-3-11(2)14(16)15-9-8-12-6-4-5-7-13(12)10-15/h4-7,11H,3,8-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,12,13,11,14,9,8,16,3,10,15,5,7,6/rA:16cCCCCCONCCCCCCCCC/rB:s1;s2;s3;s3;d5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s7s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19NO |
All Atoms: | 35 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.10798 |
Area: | 397.97 |
Solvation: | -1.84127 |
Coulombic: | -17.6887 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 217.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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