ChemDB: Chemical Search
Download
Chemical ID: 3977795
Chemical ID:
3977795
Name [?]:
6,8-dioxo-7-phenethyl-2-(4-phenylphenyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)CCN2C(=O)C3C(NC(C3C2=O)C(=O)O)c4ccc(cc4)c5ccccc5
InChi [?]:
InChI=1/C27H24N2O4/c30-25-21-22(26(31)29(25)16-15-17-7-3-1-4-8-17)24(27(32)33)28-23(21)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1-14,21-24,28H,15-16H2,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,31,2,6,30,32,3,5,29,33,24,26,23,27,7,8,4,28,25,22,12,16,13,15,10,17,19,14,9,11,18,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33)/rA:33cCCCCCCCCNCOCCNCCCOCOOCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;d19;s19;s13;s22;d23;s24;d25;d22s26;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 12.0271 |
Area: | 675.375 |
Solvation: | -4.85734 |
Coulombic: | -61.92 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 440.491 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.42 |
LogP (Chemaxon): | 1.46 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|