ChemDB: Chemical Search
Download
Chemical ID: 6456374
Chemical ID:
6456374
Name [?]:
4-bromo-N-[1-[(2-hydroxy-5-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1cc(ccc1O)[N+](=O)[O-])NC(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C19H19BrN4O5/c1-11(2)17(22-18(26)12-3-5-14(20)6-4-12)19(27)23-21-10-13-9-15(24(28)29)7-8-16(13)25/h3-11,17,25H,1-2H3,(H,22,26)(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,24,28,25,27,13,14,11,9,2,23,10,26,12,15,4,21,5,29,8,20,7,17,16,22,6,18,19/E:(1,2)(3,4)(5,6)(28,29)/CRV:24.5/rA:29cCCCCCONNCCCCCCCON+OO-NCOCCCCCCBr/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s15;s12;d17;s17;s4;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19BrN4O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.42839 |
Area: | 628.432 |
Solvation: | -9.28241 |
Coulombic: | -69.0844 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 463.282 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.04 |
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 |
---|