Chemical ID: 3982140

CCC(C)C1(C2C(C(N1)c3ccc(cc3)Br)C(=O)N(C2=O)c4ccccc4C)C(=O)O
Chemical ID:
3982140
Name [?]:
6-(4-bromophenyl)-3-(o-tolyl)-2,4-dioxo-8-sec-butyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CCC(C)C1(C2C(C(N1)c3ccc(cc3)Br)C(=O)N(C2=O)c4ccccc4C)C(=O)O
InChi [?]:
InChI=1/C24H25BrN2O4/c1-4-14(3)24(23(30)31)19-18(20(26-24)15-9-11-16(25)12-10-15)21(28)27(22(19)29)17-8-6-5-7-13(17)2/h5-12,14,18-20,26H,4H2,1-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,28,4,2,25,24,26,23,11,15,12,14,27,3,10,13,22,7,6,8,17,20,29,5,16,9,19,18,21,30,31/E:(9,10)(11,12)(30,31)/rA:31cCCCCCCCCNCCCCCCBrCONCOCCCCCCCCOO/rB:s1;s2;s3;s3;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s13;s7;d17;s17;s6s19;d20;s19;s22;d23;s24;d25;d22s26;s27;s5;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H25BrN2O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:5
ZAP Information [?]
Total:9.41643
Area:579.188
Solvation:-5.06327
Coulombic:-59.8911
Bond Count [?]
All:34
Single:25
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:485.37
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.54
LogP (Chemaxon):2.15

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