ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7215127

c1cc(ccc1C(=O)Nc2c3c(cc([nH+]c3sc2C(=O)N)C(F)F)C4CC4)[N+](=O)[O-]

Chemical ID:

7215127

Name [?]:

2-cyclopropyl-4-(difluoromethyl)-9-(4-nitrobenzoyl)amino-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide

SMILES [?]:

c1cc(ccc1C(=O)Nc2c3c(cc([nH+]c3sc2C(=O)N)C(F)F)C4CC4)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H14F2N4O4S/c20-16(21)12-7-11(8-1-2-8)13-14(15(17(22)26)30-19(13)23-12)24-18(27)9-3-5-10(6-4-9)25(28)29/h3-8,16H,1-2H2,(H2,22,26)(H,24,27)/p+1

InChi Info:

AuxInfo=1/1/N:26,27,1,5,2,4,13,25,6,3,12,14,11,10,18,22,19,7,16,23,24,21,15,9,28,20,8,29,30,17/E:(1,2)(3,4)(5,6)(20,21)(28,29)/CRV:25.5/rA:30nCCCCCCCONCCCCCN+CSCCONCFFCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;d10s17;s18;d19;s19;s14;s22;s22;s12;s25;s25s26;s3;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅F₂N₄O₄S+
All Atoms:	45
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-30.2891
Area:	592.722
Solvation:	-45.1072
Coulombic:	-53.5149

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	433.41
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	3.36
LogP (Chemaxon):	3.41

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