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Chemical ID: 6817986

Cc1ccc2c(c1C)[nH+]c3n2c(=O)c(=Cc4ccc(c(c4)OC)OCc5ccc(cc5)F)s3

Chemical ID:

6817986

Name [?]:

None

SMILES [?]:

Cc1ccc2c(c1C)[nH+]c3n2c(=O)c(=Cc4ccc(c(c4)OC)OCc5ccc(cc5)F)s3

InChi [?]:

InChI=1/C26H21FN2O3S/c1-15-4-10-20-24(16(15)2)28-26-29(20)25(30)23(33-26)13-18-7-11-21(22(12-18)31-3)32-14-17-5-8-19(27)9-6-17/h4-13H,14H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,8,23,3,27,31,17,28,30,4,18,21,15,25,2,7,26,16,29,5,19,20,14,6,12,10,32,9,11,13,22,24,33/E:(5,6)(8,9)/rA:33nCCCCCCCCN+CNCOCCCCCCCCOCOCCCCCCCFS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;d9;s5s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;s26;d27;s28;d29;d26s30;s29;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂FN₂O₃S+
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	-21.4854
Area:	678.691
Solvation:	-38.4527
Coulombic:	-28.0961

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	461.529
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.03
LogP (Chemaxon):	6.4

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