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Chemical ID: 7391507
Chemical ID:
7391507
Name [?]:
2-(4-bromophenyl)-8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(2-hydroxyethyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)Br)CCO)O
InChi [?]:
InChI=1/C20H17BrClN3O3/c1-10-8-15(27)13(9-14(10)22)17-16-18(24-23-17)20(28)25(6-7-26)19(16)11-2-4-12(21)5-3-11/h2-5,8-9,19,26-27H,6-7H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,23,20,22,25,26,3,6,2,18,21,5,7,4,10,9,11,17,14,24,8,13,12,16,27,28,15/E:(2,3)(4,5)/rA:28cCCCCCCCClCCCNNCONCCCCCCCBrCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17BrClN3O3 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5485 |
Area: | 594.215 |
Solvation: | -4.3069 |
Coulombic: | -61.6157 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 462.724 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.92 |
LogP (Chemaxon): | 3.99 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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