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Chemical ID: 7386842
Chemical ID:
7386842
Name [?]:
2-(4-bromophenyl)-8-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
c1ccc(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)Br)CCCO)O
InChi [?]:
InChI=1/C20H18BrN3O3/c21-13-8-6-12(7-9-13)19-16-17(14-4-1-2-5-15(14)26)22-23-18(16)20(27)24(19)10-3-11-25/h1-2,4-9,19,25-26H,3,10-11H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,24,6,3,17,21,18,20,23,25,16,19,5,4,8,7,9,15,12,22,11,10,14,26,27,13/E:(6,7)(8,9)/rA:27cCCCCCCCCCNNCONCCCCCCCBrCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s9;d12;s12;s8s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3O3 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.23737 |
Area: | 572.673 |
Solvation: | -5.07945 |
Coulombic: | -61.1257 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 428.279 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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