ChemDB: Chemical Search
Download
Chemical ID: 5916402
Chemical ID:
5916402
Name [?]:
N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-methoxypropyl)-3-nitro-benzamide
SMILES [?]:
Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(CCCOC)C(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H29N3O5S/c1-20-12-13-24(35-20)18-28(17-21-8-4-3-5-9-21)25(30)19-27(14-7-15-34-2)26(31)22-10-6-11-23(16-22)29(32)33/h3-6,8-13,16H,7,14-15,17-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,13,12,14,29,21,11,15,28,30,3,4,20,22,32,9,7,18,2,10,27,31,5,16,25,19,8,33,17,26,34,35,23,6/E:(4,5)(8,9)(32,33)/CRV:29.5/rA:35nCCCCCSCNCCCCCCCCOCNCCCOCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s22;s23;s19;d25;s25;s27;d28;s29;d30;d27s31;s31;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.9522 |
Area: | 718.907 |
Solvation: | -11.0205 |
Coulombic: | -54.0967 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 495.592 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.17 |
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 |
---|