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Chemical ID: 7412346
Chemical ID:
7412346
Name [?]:
2-(3-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(C3c4cccc(c4)Br)CCCO)O
InChi [?]:
InChI=1/C20H18BrN3O3/c21-13-6-3-5-12(11-13)19-16-17(14-7-1-2-8-15(14)26)22-23-18(16)20(27)24(19)9-4-10-25/h1-3,5-8,11,19,25-26H,4,9-10H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,18,24,17,19,6,3,23,25,21,16,20,5,4,8,7,9,15,12,22,11,10,14,26,27,13/rA:27cCCCCCCCCCNNCONCCCCCCCBrCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s9;d12;s12;s8s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3O3 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.13308 |
Area: | 566.332 |
Solvation: | -5.02521 |
Coulombic: | -61.1362 |
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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