ChemDB: Chemical Search
Download
Chemical ID: 5538652
Chemical ID:
5538652
Name [?]:
2-[[5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitro-phenyl)-acetamide
SMILES [?]:
COc1cc(ccc1NC(=O)CSc2[nH]c(nn2)COc3ccc(cc3)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H16ClN5O5S/c1-28-15-8-12(24(26)27)4-7-14(15)20-17(25)10-30-18-21-16(22-23-18)9-29-13-5-2-11(19)3-6-13/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,23,25,6,22,26,7,4,19,12,24,5,21,8,3,16,10,14,27,9,15,17,18,28,11,29,30,2,20,13/E:(2,3)(5,6)(26,27)/CRV:24.5/rA:30nCOCCCCCCNCOCSCNCNNCOCCCCCCClN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;d14s17;s16;s19;s20;s21;d22;s23;d24;d21s25;s24;s5;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN5O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.8473 |
Area: | 689.298 |
Solvation: | -10.3852 |
Coulombic: | -62.2422 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 449.869 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.21 |
LogP (Chemaxon): | 2.76 |
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 |
---|