ChemDB: Chemical Search
Download
Chemical ID: 6022936
Chemical ID:
6022936
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-4-methyl-3-nitro-benzamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C(C)C
InChi [?]:
InChI=1/C26H27N3O6S/c1-17(2)28(26(31)20-8-6-18(3)22(12-20)29(32)33)15-25(30)27(14-21-5-4-10-36-21)13-19-7-9-23-24(11-19)35-16-34-23/h4-12,17H,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:35,36,1,31,30,3,20,4,21,32,24,6,18,28,14,26,34,2,19,5,29,7,22,23,15,11,17,13,8,16,12,9,10,27,25,33/E:(1,2)(32,33)/CRV:29.5/rA:36nCCCCCCCN+OO-CONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s17;s28;d29;s30;d31;s29s32;s13;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N3O6S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.75419 |
Area: | 669.337 |
Solvation: | -9.97924 |
Coulombic: | -63.1891 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 509.575 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 4.0 |
LogP (Chemaxon): | 4.19 |
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 |
---|