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Chemical ID: 7096162

CC(C)Oc1ccc(cc1)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O

Chemical ID:

7096162

Name [?]:

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

SMILES [?]:

CC(C)Oc1ccc(cc1)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O

InChi [?]:

InChI=1/C18H18N2O5S/c1-12(2)25-14-9-7-13(8-10-14)19-17(21)11-20-18(22)15-5-3-4-6-16(15)26(20,23)24/h3-10,12H,11H2,1-2H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,3,20,21,19,22,7,9,6,10,14,2,8,5,18,23,12,16,11,15,13,17,25,26,4,24/E:(1,2)(7,8)(9,10)(23,24)/CRV:26.6/rA:26nCCCOCCCCCCNCOCNCOCCCCCCSOO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s15s23;d24;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₂O₅S
All Atoms:	44
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.26661
Area:	569.674
Solvation:	-4.97524
Coulombic:	-44.3456

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	374.412
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.13
LogP (Chemaxon):	2.19

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