Chemical ID: 3981684

c1cc(ccc1C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CC(=O)O)C(=O)O)Br
Chemical ID:
3981684
Name [?]:
8-(4-bromophenyl)-6-(carboxymethyl)-3-cyclohexyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
c1cc(ccc1C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CC(=O)O)C(=O)O)Br
InChi [?]:
InChI=1/C21H23BrN2O6/c22-12-8-6-11(7-9-12)17-15-16(21(23-17,20(29)30)10-14(25)26)19(28)24(18(15)27)13-4-2-1-3-5-13/h6-9,13,15-17,23H,1-5,10H2,(H,25,26)(H,29,30)
InChi Info:
AuxInfo=1/1/N:18,17,19,16,20,1,5,2,4,23,6,3,15,24,8,9,7,13,10,27,21,30,22,12,25,26,14,11,28,29/E:(2,3)(4,5)(6,7)(8,9)(25,26)(29,30)/rA:30cCCCCCCCCCCONCOCCCCCCCNCCOOCOOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s10;s8s12;d13;s12;s15;s16;s17;s18;s15s19;s9;s7s21;s21;s23;d24;s24;s21;d27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23BrN2O6
All Atoms:30
Heavy Atoms:30
Chiral Atoms:4
ZAP Information [?]
Total:9.29786
Area:605.974
Solvation:-5.85149
Coulombic:-82.3317
Bond Count [?]
All:33
Single:26
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:479.321
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:1.47
LogP (Chemaxon):-0.33

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue