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Chemical ID: 3978771
Chemical ID:
3978771
Name [?]:
6-(5-bromo-2-hydroxy-phenyl)-8-methyl-2,4-dioxo-3-tert-butyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC1(C2C(C(N1)c3cc(ccc3O)Br)C(=O)N(C2=O)C(C)(C)C)C(=O)O
InChi [?]:
InChI=1/C18H21BrN2O5/c1-17(2,3)21-14(23)11-12(15(21)24)18(4,16(25)26)20-13(11)9-7-8(19)5-6-10(9)22/h5-7,11-13,20,22H,1-4H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:21,22,23,1,10,11,8,9,7,12,4,3,5,15,18,24,20,2,14,6,17,13,16,19,25,26/E:(1,2,3)(25,26)/rA:26cCCCCCNCCCCCCOBrCONCOCCCCCOO/rB:s1;s2;s3;s4;s2s5;s5;s7;d8;s9;d10;d7s11;s12;s9;s4;d15;s15;s3s17;d18;s17;s20;s20;s20;s2;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21BrN2O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.89162 |
Area: | 500.198 |
Solvation: | -4.61333 |
Coulombic: | -74.4705 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 425.274 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.42 |
LogP (Chemaxon): | -0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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