Chemical ID: 6536246

COc1cc(ccc1OC(=O)c2cccc(c2)Br)C=C(C#N)C#N
Chemical ID:
6536246
Name [?]:
[4-(2,2-dicyanovinyl)-2-methoxy-phenyl] 3-bromobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2cccc(c2)Br)C=C(C#N)C#N
InChi [?]:
InChI=1/C18H11BrN2O3/c1-23-17-8-12(7-13(10-20)11-21)5-6-16(17)24-18(22)14-3-2-4-15(19)9-14/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,6,7,19,4,17,21,23,5,20,12,16,8,3,10,18,22,24,11,2,9/E:(10,11)(20,21)/rA:24nCOCCCCCCOCOCCCCCCBrCCCNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s5;d19;s20;t21;s20;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H11BrN2O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.97071
Area:558.751
Solvation:-3.99807
Coulombic:-34.9537
Bond Count [?]
All:25
Single:15
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:383.196
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.18
LogP (Chemaxon):4.11

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