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Chemical ID: 6447439

Cc1ccc(cc1)CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O

Chemical ID:

6447439

Name [?]:

N-(p-tolylmethyl)-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-acetamide

SMILES [?]:

Cc1ccc(cc1)CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O

InChi [?]:

InChI=1/C17H16N2O4S/c1-12-6-8-13(9-7-12)10-18-16(20)11-19-17(21)14-4-2-3-5-15(14)24(19,22)23/h2-9H,10-11H2,1H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,18,19,17,20,3,7,4,6,8,12,2,5,16,21,10,14,9,13,11,15,23,24,22/E:(6,7)(8,9)(22,23)/CRV:24.6/rA:24nCCCCCCCCNCOCNCOCCCCCCSOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s13s21;d22;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₄S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.68254
Area:	539.251
Solvation:	-3.79872
Coulombic:	-38.7429

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	344.386
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.91
LogP (Chemaxon):	1.78

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value