ChemDB: Chemical Search
Download
Chemical ID: 4691617
Chemical ID:
4691617
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CC[NH+]2CCC3=C(C2)CCc4c3cccc4
InChi [?]:
InChI=1/C21H23N/c1-2-6-17(7-3-1)12-14-22-15-13-21-19(16-22)11-10-18-8-4-5-9-20(18)21/h1-9H,10-16H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,21,20,3,5,22,19,16,15,7,11,8,10,14,4,17,13,18,12,9/E:(2,3)(6,7)/rA:22cCCCCCCCCN+CCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s9s13;s13;s15;s16;s12s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -17.7827 |
Area: | 498.389 |
Solvation: | -30.2425 |
Coulombic: | 25.6932 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.74 |
LogP (Chemaxon): | 4.28 |
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 |
---|