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Chemical ID: 6736701

Chemical ID:

6736701

Name [?]:

6,6-dioxo-5-phenyl-6$l^{6}-thia-2,5-diazabicyclo[5.4.0]undeca-8,10,12-trien-3-one

SMILES [?]:

c1ccc(cc1)N2CC(=O)Nc3ccccc3S2(=O)=O

InChi [?]:

InChI=1/C14H12N2O3S/c17-14-10-16(11-6-2-1-3-7-11)20(18,19)13-9-5-4-8-12(13)15-14/h1-9H,10H2,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,14,15,3,5,13,16,8,4,12,17,9,11,7,10,19,20,18/E:(2,3)(6,7)(18,19)/CRV:20.6/rA:20cCCCCCCNCCONCCCCCCSOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s7s17;d18;d18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂O₃S
All Atoms:	32
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.1852
Area:	434.027
Solvation:	-2.66547
Coulombic:	-29.6881

Bond Count [?]

All:	22
Single:	13
Double:	9
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	288.323
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.99
LogP (Chemaxon):	1.89

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