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Chemical ID: 3980375
Chemical ID:
3980375
Name [?]:
3-benzyl-6-(5-bromo-2-hydroxy-phenyl)-8-(1-hydroxyethyl)-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C1(C2C(C(N1)c3cc(ccc3O)Br)C(=O)N(C2=O)Cc4ccccc4)C(=O)O)O
InChi [?]:
InChI=1/C22H21BrN2O6/c1-11(26)22(21(30)31)17-16(18(24-22)14-9-13(23)7-8-15(14)27)19(28)25(20(17)29)10-12-5-3-2-4-6-12/h2-9,11,16-18,24,26-27H,10H2,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,23,27,11,12,9,21,2,22,10,8,13,5,4,6,16,19,28,3,15,7,18,31,14,17,20,29,30/E:(3,4)(5,6)(30,31)/rA:31cCCCCCCNCCCCCCOBrCONCOCCCCCCCCOOO/rB:s1;s2;s3;s4;s5;s3s6;s6;s8;d9;s10;d11;d8s12;s13;s10;s5;d16;s16;s4s18;d19;s18;s21;s22;d23;s24;d25;d22s26;s3;d28;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21BrN2O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 7.21738 |
Area: | 510.56 |
Solvation: | -5.54663 |
Coulombic: | -92.9764 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 489.316 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 1.15 |
LogP (Chemaxon): | -0.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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