Chemical ID: 3980183

CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3cc(ccc3O)Br
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue