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Chemical ID: 7164837
Chemical ID:
7164837
Name [?]:
3-amino-5-(5-bromo-2-thienyl)-7-(2-furyl)-9-phenyl-2-oxa-8,9-diazabicyclo[4.3.0]nona-3,7,10-triene-4-carbonitrile
SMILES [?]:
c1ccc(cc1)n2c3c(c(n2)c4ccco4)C(C(=C(O3)N)C#N)c5ccc(s5)Br
InChi [?]:
InChI=1/C21H13BrN4O2S/c22-16-9-8-15(29-16)17-13(11-23)20(24)28-21-18(17)19(14-7-4-10-27-14)25-26(21)12-5-2-1-3-6-12/h1-10,17H,24H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,3,5,13,25,26,15,22,4,18,12,24,27,17,9,10,19,8,29,23,21,11,7,16,20,28/E:(2,3)(5,6)/rA:29cCCCCCCNCCCNCCCCOCCCONCNCCCCSBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;d12;s13;d14;s12s15;s9;s17;d18;s8s19;s19;s18;t22;s17;d24;s25;d26;s24s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13BrN4O2S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4346 |
Area: | 582.3 |
Solvation: | -3.12293 |
Coulombic: | -41.9937 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 465.324 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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