Chemical ID: 3981744

c1cc(c(cc1Br)C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CC(=O)O)C(=O)O)O
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

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