ChemDB: Chemical Search
Download
Chemical ID: 4395010
Chemical ID:
4395010
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)I)N2C(=O)C3C4CCC(C3C2=O)C=C4
InChi [?]:
InChI=1/C16H14INO2/c17-11-2-1-3-12(8-11)18-15(19)13-9-4-5-10(7-6-9)14(13)16(18)20/h1-5,8-10,13-14H,6-7H2
InChi Info:
AuxInfo=1/0/N:1,6,2,19,20,14,13,4,15,12,5,3,16,11,17,9,7,8,18,10/E:(4,5)(6,7)(9,10)(13,14)(15,16)(19,20)/rA:20cCCCCCCINCOCCCCCCCOCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;s11s15;s8s16;d17;s15;s12d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14INO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.87081 |
Area: | 451.786 |
Solvation: | -2.42385 |
Coulombic: | -25.4172 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 379.192 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.15 |
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 |
---|