Chemical ID: 4446427

COc1cc(c(cc1OCC#C)Br)C2CC(=O)Nc3c2c4ccccc4cc3
Chemical ID:
4446427
Name [?]:
None
SMILES [?]:
COc1cc(c(cc1OCC#C)Br)C2CC(=O)Nc3c2c4ccccc4cc3
InChi [?]:
InChI=1/C23H18BrNO3/c1-3-10-28-21-13-18(24)16(11-20(21)27-2)17-12-22(26)25-19-9-8-14-6-4-5-7-15(14)23(17)19/h1,4-9,11,13,17H,10,12H2,2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:12,1,11,24,23,25,22,27,28,10,4,15,7,26,21,5,14,6,19,3,8,16,20,13,18,17,2,9/rA:28cCOCCCCCCOCCCBrCCCONCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s6;s5;s14;s15;d16;s16;s18;s14s19;d20;s21;d22;s23;d24;s21s25;d26;d19s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H18BrNO3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.29917
Area:566.634
Solvation:-5.86668
Coulombic:-37.1158
Bond Count [?]
All:31
Single:21
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:436.298
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.34
LogP (Chemaxon):4.68

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