ChemDB: Chemical Search
Download
Chemical ID: 3981099
Chemical ID:
3981099
Name [?]:
7-benzyl-2-(4-cyanophenyl)-4-[(4-hydroxyphenyl)methyl]-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)CN2C(=O)C3C(NC(C3C2=O)(Cc4ccc(cc4)O)C(=O)O)c5ccc(cc5)C#N
InChi [?]:
InChI=1/C28H23N3O5/c29-15-18-6-10-20(11-7-18)24-22-23(26(34)31(25(22)33)16-19-4-2-1-3-5-19)28(30-24,27(35)36)14-17-8-12-21(32)13-9-17/h1-13,22-24,30,32H,14,16H2,(H,35,36)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,31,33,20,24,30,34,21,23,18,35,7,19,32,4,29,22,11,15,12,9,16,26,14,36,13,8,25,10,17,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(35,36)/rA:36cCCCCCCCNCOCCNCCCOCCCCCCCOCOOCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s14;s18;s19;d20;s21;d22;d19s23;s22;s14;d26;s26;s12;s29;d30;s31;d32;d29s33;s32;t35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H23N3O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 11.3296 |
Area: | 685.247 |
Solvation: | -5.80157 |
Coulombic: | -80.7518 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 481.499 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 2.2 |
LogP (Chemaxon): | 0.94 |
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 |
---|