ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6560536

c1cc(ccc1NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N)SC(F)F

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