ChemDB: Chemical Search
Download
Chemical ID: 7205705
Chemical ID:
7205705
Name [?]:
benzyl-[2-[(3-chlorophenyl)carbamoyl]ethyl]-(2-hydroxyethyl)ammonium
SMILES [?]:
c1ccc(cc1)C[NH+](CCC(=O)Nc2cccc(c2)Cl)CCO
InChi [?]:
InChI=1/C18H21ClN2O2/c19-16-7-4-8-17(13-16)20-18(23)9-10-21(11-12-22)14-15-5-2-1-3-6-15/h1-8,13,22H,9-12,14H2,(H,20,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,16,3,5,17,15,10,9,21,22,19,7,4,18,14,11,20,13,8,23,12/E:(2,3)(5,6)/rA:23cCCCCCCCN+CCCONCCCCCCClCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s8;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22ClN2O2+ |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -18.1731 |
Area: | 561.19 |
Solvation: | -32.2029 |
Coulombic: | -7.62867 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.832 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.58 |
LogP (Chemaxon): | 3.27 |
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 |
---|