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Chemical ID: 7216421

CCn1c(ccn1)C(=O)Nc2c3c(cc([nH+]c3sc2C(=O)N)C(F)F)c4ccccc4

Chemical ID:

7216421

Name [?]:

4-(difluoromethyl)-9-(2-ethylpyrazol-3-yl)carbonylamino-2-phenyl-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide

SMILES [?]:

CCn1c(ccn1)C(=O)Nc2c3c(cc([nH+]c3sc2C(=O)N)C(F)F)c4ccccc4

InChi [?]:

InChI=1/C21H17F2N5O2S/c1-2-28-14(8-9-25-28)20(30)27-16-15-12(11-6-4-3-5-7-11)10-13(18(22)23)26-21(15)31-17(16)19(24)29/h3-10,18H,2H2,1H3,(H2,24,29)(H,27,30)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,29,28,30,27,31,5,6,14,26,13,15,4,12,11,19,23,20,8,17,24,25,22,7,16,10,3,21,9,18/E:(4,5)(6,7)(22,23)/rA:31nCCNCCCNCONCCCCCN+CSCCONCFFCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s4;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;d11s18;s19;d20;s20;s15;s23;s23;s13;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈F₂N₅O₂S+
All Atoms:	49
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	-25.5643
Area:	530.508
Solvation:	-38.8269
Coulombic:	-47.9437

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	442.463
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	3.48
LogP (Chemaxon):	2.84

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value