ChemDB: Chemical Search
Download
Chemical ID: 3980077
Chemical ID:
3980077
Name [?]:
7-butyl-4-(hydroxymethyl)-6,8-dioxo-2-(4-styrylphenyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCCN1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3ccc(cc3)C=Cc4ccccc4
InChi [?]:
InChI=1/C26H28N2O5/c1-2-3-15-28-23(30)20-21(24(28)31)26(16-29,25(32)33)27-22(20)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-14,20-22,27,29H,2-3,15-16H2,1H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,3,31,30,32,29,33,27,26,22,24,21,25,4,15,28,23,20,8,12,9,6,13,17,11,10,5,16,7,14,18,19/E:(5,6)(7,8)(11,12)(13,14)(32,33)/rA:33cCCCCNCOCCNCCCOCOCOOCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s11;d17;s17;s9;s20;d21;s22;d23;d20s24;s23;w26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.1192 |
Area: | 679.403 |
Solvation: | -6.86584 |
Coulombic: | -77.0322 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 448.511 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.58 |
LogP (Chemaxon): | 0.59 |
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 |
---|