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Chemical ID: 6536246
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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