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Chemical ID: 3980183
Chemical ID:
3980183
Name [?]:
2-(5-bromo-2-hydroxy-phenyl)-4-(hydroxymethyl)-6,8-dioxo-7-tert-butyl-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3cc(ccc3O)Br
InChi [?]:
InChI=1/C18H21BrN2O6/c1-17(2,3)21-14(24)11-12(15(21)25)18(7-22,16(26)27)20-13(11)9-6-8(19)4-5-10(9)23/h4-6,11-13,20,22-23H,7H2,1-3H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,3,4,23,24,21,15,22,20,25,8,12,9,6,13,17,2,11,27,10,5,16,26,7,14,18,19/E:(1,2,3)(26,27)/rA:27cCCCCNCOCCNCCCOCOCOOCCCCCCOBr/rB:s1;s2;s2;s2;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: | 6.89042 |
Area: | 526.362 |
Solvation: | -6.26863 |
Coulombic: | -89.6986 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 441.273 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 0.28 |
LogP (Chemaxon): | -1.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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