Chemical ID: 3980375

CC(C1(C2C(C(N1)c3cc(ccc3O)Br)C(=O)N(C2=O)Cc4ccccc4)C(=O)O)O
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

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Descriptor Annotations

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