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Chemical ID: 7215629

Cc1ccc(cc1)c2cc([nH+]c3c2c(c(s3)C(=O)N)NC(=O)c4ccc(cc4)[N+](=O)[O-])C(F)F

Chemical ID:

7215629

Name [?]:

3-(difluoromethyl)-7-(4-nitrobenzoyl)amino-5-(p-tolyl)-9-thia-2-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide

SMILES [?]:

Cc1ccc(cc1)c2cc([nH+]c3c2c(c(s3)C(=O)N)NC(=O)c4ccc(cc4)[N+](=O)[O-])C(F)F

InChi [?]:

InChI=1/C23H16F2N4O4S/c1-11-2-4-12(5-3-11)15-10-16(20(24)25)27-23-17(15)18(19(34-23)21(26)30)28-22(31)13-6-8-14(9-7-13)29(32)33/h2-10,20H,1H3,(H2,26,30)(H,28,31)/p+1

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,24,28,25,27,9,2,5,23,26,8,10,13,14,15,32,17,21,12,33,34,19,11,20,29,18,22,30,31,16/E:(2,3)(4,5)(6,7)(8,9)(24,25)(32,33)/CRV:29.5/rA:34nCCCCCCCCCCN+CCCCSCONNCOCCCCCCN+OO-CFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s12s15;s15;d17;s17;s14;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;s10;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇F₂N₄O₄S+
All Atoms:	51
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	-29.55
Area:	616.811
Solvation:	-44.9703
Coulombic:	-54.6701

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	483.468
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	4.67
LogP (Chemaxon):	4.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value