ChemDB: Chemical Search
Download
Chemical ID: 6025090
Chemical ID:
6025090
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-4-methyl-3-nitro-benzamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(C)C)CC(=O)N(Cc2ccccc2)Cc3c(ccs3)C
InChi [?]:
InChI=1/C27H31N3O4S/c1-19(2)15-29(27(32)23-11-10-20(3)24(14-23)30(33)34)18-26(31)28(16-22-8-6-5-7-9-22)17-25-21(4)12-13-35-25/h5-14,19H,15-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:16,17,1,35,26,25,27,24,28,3,4,32,33,6,14,22,29,18,15,2,31,23,5,7,30,19,11,21,13,8,20,12,9,10,34/E:(1,2)(6,7)(8,9)(33,34)/CRV:30.5/rA:35nCCCCCCCN+OO-CONCCCCCCONCCCCCCCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;s15;s13;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s21;s29;d30;s31;d32;s30s33;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.27053 |
Area: | 723.382 |
Solvation: | -8.81402 |
Coulombic: | -48.5926 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 493.619 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.58 |
LogP (Chemaxon): | 5.43 |
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 |
---|