ChemDB: Chemical Search
Download
Chemical ID: 5837422
Chemical ID:
5837422
Name [?]:
3-anilino-2-isopentyl-isoindolin-1-one
SMILES [?]:
CC(C)CCN1C(c2ccccc2C1=O)Nc3ccccc3
InChi [?]:
InChI=1/C19H22N2O/c1-14(2)12-13-21-18(20-15-8-4-3-5-9-15)16-10-6-7-11-17(16)19(21)22/h3-11,14,18,20H,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,20,19,21,10,11,18,22,9,12,4,5,2,17,8,13,7,14,16,6,15/E:(1,2)(4,5)(8,9)/rA:22cCCCCCNCCCCCCCCONCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s6s13;d14;s7;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.654 |
Area: | 501.74 |
Solvation: | -1.88954 |
Coulombic: | -32.5032 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.81 |
LogP (Chemaxon): | 4.24 |
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 |
---|