ChemDB: Chemical Search
Download
Chemical ID: 7020894
Chemical ID:
7020894
Name [?]:
N-[3-[1-(4-bromophenyl)ethylideneaminocarbamoyl]propyl]-4-nitro-benzamide
SMILES [?]:
CC(=NNC(=O)CCCNC(=O)c1ccc(cc1)[N+](=O)[O-])c2ccc(cc2)Br
InChi [?]:
InChI=1/C19H19BrN4O4/c1-13(14-4-8-16(20)9-5-14)22-23-18(25)3-2-12-21-19(26)15-6-10-17(11-7-15)24(27)28/h4-11H,2-3,12H2,1H3,(H,21,26)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,8,7,23,27,14,18,24,26,15,17,9,2,22,13,25,16,5,11,28,10,3,4,19,6,12,20,21/E:(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:24.5/rA:28nCCNNCOCCCNCOCCCCCCN+OO-CCCCCCBr/rB:s1;w2;s3;s4;d5;s5;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;s2;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19BrN4O4 |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.56305 |
Area: | 672.033 |
Solvation: | -10.2378 |
Coulombic: | -50.7529 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 447.283 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.39 |
LogP (Chemaxon): | 2.98 |
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 |
---|