Chemical ID: 5646933

c1ccc2c(c1)CCN(C2)CC(=O)Nc3cccc(c3)Br
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

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