Chemical ID: 7213267

CCOc1cc(c(cc1OCC#C)Br)C2CC(=O)Nc3c2c4ccccc4cc3
Chemical ID:
7213267
Name [?]:
None
SMILES [?]:
CCOc1cc(c(cc1OCC#C)Br)C2CC(=O)Nc3c2c4ccccc4cc3
InChi [?]:
InChI=1/C24H20BrNO3/c1-3-11-29-22-14-19(25)17(12-21(22)28-4-2)18-13-23(27)26-20-10-9-15-7-5-6-8-16(15)24(18)20/h1,5-10,12,14,18H,4,11,13H2,2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:13,1,12,2,25,24,26,23,28,29,11,5,16,8,27,22,6,15,7,20,4,9,17,21,14,19,18,3,10/rA:29cCCOCCCCCCOCCCBrCCCONCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;t12;s7;s6;s15;s16;d17;s17;s19;s15s20;d21;s22;d23;s24;d25;s22s26;d27;d20s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H20BrNO3
All Atoms:49
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:9.06425
Area:593.773
Solvation:-5.78008
Coulombic:-37.3787
Bond Count [?]
All:32
Single:22
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:450.325
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.76
LogP (Chemaxon):5.02

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Descriptor Annotations

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