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Chemical ID: 3981744
Chemical ID:
3981744
Name [?]:
8-(5-bromo-2-hydroxy-phenyl)-6-(carboxymethyl)-3-cyclohexyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
c1cc(c(cc1Br)C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CC(=O)O)C(=O)O)O
InChi [?]:
InChI=1/C21H23BrN2O7/c22-10-6-7-13(25)12(8-10)17-15-16(21(23-17,20(30)31)9-14(26)27)19(29)24(18(15)28)11-4-2-1-3-5-11/h6-8,11,15-17,23,25H,1-5,9H2,(H,26,27)(H,30,31)
InChi Info:
AuxInfo=1/1/N:19,18,20,17,21,1,2,5,24,6,16,4,3,25,9,10,8,14,11,28,22,7,23,13,31,26,27,15,12,29,30/E:(2,3)(4,5)(26,27)(30,31)/rA:31cCCCCCCBrCCCCONCOCCCCCCCNCCOOCOOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s9;s10;d11;s11;s9s13;d14;s13;s16;s17;s18;s19;s16s20;s10;s8s22;s22;s24;d25;s25;s22;d28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23BrN2O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.24946 |
Area: | 606.273 |
Solvation: | -6.90736 |
Coulombic: | -96.7812 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 495.321 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 1.06 |
LogP (Chemaxon): | -0.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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