ChemDB: Chemical Search
Download
Chemical ID: 6623229
Chemical ID:
6623229
Name [?]:
3-(4-bromophenyl)-2-(3-chlorophenyl)-prop-2-enenitrile
SMILES [?]:
c1cc(cc(c1)Cl)C(=Cc2ccc(cc2)Br)C#N
InChi [?]:
InChI=1/C15H9BrClN/c16-14-6-4-11(5-7-14)8-13(10-18)12-2-1-3-15(17)9-12/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,11,15,12,14,9,4,17,10,3,8,13,5,16,7,18/E:(4,5)(6,7)/rA:18nCCCCCCClCCCCCCCCBrCN/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;s10;d11;s12;d13;d10s14;s13;s8;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9BrClN |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0674 |
Area: | 454.369 |
Solvation: | -1.29181 |
Coulombic: | -7.30002 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 318.595 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.3 |
LogP (Chemaxon): | 5.3 |
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 |
---|