ChemDB: Chemical Search
Download
Chemical ID: 6560536
Chemical ID:
6560536
Name [?]:
[4-(difluoromethylsulfanyl)phenyl]carbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
c1cc(ccc1NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N)SC(F)F
InChi [?]:
InChI=1/C16H13F2N3O5S/c17-16(18)27-11-4-2-10(3-5-11)20-14(22)8-26-15(23)9-1-6-12(19)13(7-9)21(24)25/h1-7,16H,8,19H2,(H,20,22)
InChi Info:
AuxInfo=1/1/N:15,1,5,2,4,16,19,10,14,6,3,17,18,8,12,25,26,27,23,7,20,9,13,21,22,11,24/E:(2,3)(4,5)(17,18)(24,25)/CRV:21.5/rA:27nCCCCCCNCOCOCOCCCCCCN+OO-NSCFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;s3;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13F2N3O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.30807 |
Area: | 593.161 |
Solvation: | -10.521 |
Coulombic: | -78.2288 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.354 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.52 |
LogP (Chemaxon): | 4.02 |
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 |
---|