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Chemical ID: 5646933
Chemical ID:
5646933
Name [?]:
N-(3-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILES [?]:
c1ccc2c(c1)CCN(C2)CC(=O)Nc3cccc(c3)Br
InChi [?]:
InChI=1/C17H17BrN2O/c18-15-6-3-7-16(10-15)19-17(21)12-20-9-8-13-4-1-2-5-14(13)11-20/h1-7,10H,8-9,11-12H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,17,6,3,18,16,7,8,20,10,11,5,4,19,15,12,21,14,9,13/rA:21cCCCCCCCCNCCCONCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17BrN2O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.30613 |
Area: | 494.08 |
Solvation: | -3.04587 |
Coulombic: | -26.5234 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 345.234 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.16 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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