ChemDB: Chemical Search
Download
Chemical ID: 5915664
Chemical ID:
5915664
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-4-methyl-3-nitro-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc(c(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C25H27N3O4S/c1-3-13-26(25(30)21-12-11-19(2)23(15-21)28(31)32)18-24(29)27(17-22-10-7-14-33-22)16-20-8-5-4-6-9-20/h4-12,14-15H,3,13,16-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,13,12,14,19,11,15,18,26,25,3,20,29,9,16,5,27,10,24,17,28,6,22,4,8,30,7,23,31,32,21/E:(5,6)(8,9)(31,32)/CRV:28.5/rA:33nCCCNCCONCCCCCCCCCCCCSCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s4;d22;s22;s24;d25;s26;d27;d24s28;s28;d30;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27N3O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.14671 |
Area: | 670.409 |
Solvation: | -8.61351 |
Coulombic: | -48.1997 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 465.566 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.56 |
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 |
---|