ChemDB: Chemical Search
Download
Chemical ID: 6557597
Chemical ID:
6557597
Name [?]:
(4-bromophenyl)carbamoylmethyl anthracene-9-carboxylate
SMILES [?]:
c1ccc2c(c1)cc3ccccc3c2C(=O)OCC(=O)Nc4ccc(cc4)Br
InChi [?]:
InChI=1/C23H16BrNO3/c24-17-9-11-18(12-10-17)25-21(26)14-28-23(27)22-19-7-3-1-5-15(19)13-16-6-2-4-8-20(16)22/h1-13H,14H2,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,10,2,11,6,9,3,12,24,26,23,27,7,18,5,8,25,22,4,13,19,14,15,28,21,20,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20)/rA:28nCCCCCCCCCCCCCCCOOCCONCCCCCCBr/rB:s1;d2;s3;s4;d1s5;d5;s7;s8;d9;s10;d11;d8s12;d4s13;s14;d15;s15;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16BrNO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.538 |
Area: | 605.069 |
Solvation: | -3.58875 |
Coulombic: | -43.317 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 434.282 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.03 |
LogP (Chemaxon): | 5.47 |
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 |
---|