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Chemical ID: 5928937
Chemical ID:
5928937
Name [?]:
ethyl 2-[[4-bromo-8-(4-hydroxy-3-methoxy-phenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Br)c3ccc(c(c3)OC)O
InChi [?]:
InChI=1/C18H18BrN3O4/c1-3-26-16(24)9-20-18-17(11-4-6-13(23)14(8-11)25-2)21-15-7-5-12(19)10-22(15)18/h4-8,10,20,23H,3,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,19,15,20,16,23,6,13,18,14,21,22,11,4,9,8,17,7,10,12,26,5,24,3/rA:26nCCOCOCNCCNCNCCCCBrCCCCCCOCO/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s22;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18BrN3O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24293 |
Area: | 584.49 |
Solvation: | -5.36933 |
Coulombic: | -65.0289 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 420.257 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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