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Chemical ID: 3980180
Chemical ID:
3980180
Name [?]:
2-(5-bromo-2-hydroxy-phenyl)-7-butyl-4-(hydroxymethyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCCN1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3cc(ccc3O)Br
InChi [?]:
InChI=1/C18H21BrN2O6/c1-2-3-6-21-15(24)12-13(16(21)25)18(8-22,17(26)27)20-14(12)10-7-9(19)4-5-11(10)23/h4-5,7,12-14,20,22-23H,2-3,6,8H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,3,23,24,4,21,15,22,20,25,8,12,9,6,13,17,11,27,10,5,16,26,7,14,18,19/E:(26,27)/rA:27cCCCCNCOCCNCCCOCOCOOCCCCCCOBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s11;d17;s17;s9;s20;d21;s22;d23;d20s24;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21BrN2O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.53007 |
Area: | 562.68 |
Solvation: | -6.53693 |
Coulombic: | -89.9978 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 441.273 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 0.33 |
LogP (Chemaxon): | -1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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