ChemDB: Chemical Search
Download
Chemical ID: 4512574
Chemical ID:
4512574
Name [?]:
None
SMILES [?]:
c1cc2c(cc1Br)c3c([nH]2)C(=O)NCC3
InChi [?]:
InChI=1/C11H9BrN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,5,6,8,4,3,9,11,7,13,10,12/rA:15nCCCCCCBrCCNCONCC/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s3s9;s9;d11;s11;s13;s8s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9BrN2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41901 |
Area: | 368.922 |
Solvation: | -1.80405 |
Coulombic: | -33.8211 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 265.106 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.16 |
LogP (Chemaxon): | 1.88 |
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 |
---|