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Chemical ID: 7969584

Chemical ID:

7969584

Name [?]:

10-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,4-dioxabicyclo[4.4.0]deca-6,8,10-triene-8-carboxylic acid

SMILES [?]:

c1c(cc(c2c1COCO2)CSC3=NN=C(N3)N)C(=O)O

InChi [?]:

InChI=1/C12H12N4O4S/c13-11-14-12(16-15-11)21-4-8-2-6(10(17)18)1-7-3-19-5-20-9(7)8/h1-2H,3-5H2,(H,17,18)(H3,13,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,3,7,11,9,2,6,4,5,19,15,13,18,14,16,17,20,21,8,10,12/E:(17,18)/rA:21nCCCCCCCOCOCSCNCNNNCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s5s9;s4;s11;s12;s13;s14;d15;d13s16;s15;s2;d19;s19;/rC:-.0166,1.3736,.0096;1.1833,2.0899,.002;2.3994,1.401,-.0131;2.4086,.0256,-.0208;1.2108,-.6873,-.0142;.0021,-.0041,.002;-1.3045,-.759,.0116;-1.053,-2.1231,-.3383;.032,-2.5445,.4916;1.2586,-2.0413,-.0249;3.7211,-.7148,-.0371;4.2635,-1.0214,1.6666;5.7745,-1.8737,1.3579;6.6293,-2.3626,2.3056;7.6798,-2.9531,1.6623;7.4834,-2.8346,.3722;6.2735,-2.1552,.1789;8.7658,-3.5708,2.2692;1.1666,3.5645,.0093;.1076,4.16,.022;2.3258,4.2514,.0019;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₄O₄S
All Atoms:	33
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.64233
Area:	490.691
Solvation:	-4.62495
Coulombic:	-76.2382

Bond Count [?]

All:	35
Single:	29
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	308.314
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	2.09
LogP (Chemaxon):	0.81

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