ChemDB: Chemical Search
Download
Chemical ID: 4425238
Chemical ID:
4425238
Name [?]:
(1,3-dioxoisoindolin-2-yl)methyl 2-bromobenzoate
SMILES [?]:
c1ccc2c(c1)C(=O)N(C2=O)COC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C16H10BrNO4/c17-13-8-4-3-7-12(13)16(21)22-9-18-14(19)10-5-1-2-6-11(10)15(18)20/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,18,19,6,3,17,20,12,5,4,16,21,7,10,14,22,9,8,11,15,13/E:(1,2)(5,6)(10,11)(14,15)(19,20)/rA:22nCCCCCCCONCOCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;s9;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10BrNO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.50716 |
Area: | 475.045 |
Solvation: | -3.36897 |
Coulombic: | -46.432 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 360.159 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 3.2 |
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 |
---|