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Chemical ID: 4708602

Chemical ID:

4708602

Name [?]:

3-methyl-5-(p-tolylsulfonyloxy)-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)Oc2cc(nn3c2nnc3)C

InChi [?]:

InChI=1/C13H12N4O3S/c1-9-3-5-11(6-4-9)21(18,19)20-12-7-10(2)16-17-8-14-15-13(12)17/h3-8H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,3,7,4,6,13,20,2,14,5,12,17,19,18,15,16,9,10,11,8/E:(3,4)(5,6)(18,19)/CRV:21.6/rA:21nCCCCCCCSOOOCCCNNCNNCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;d12;s13;d14;s15;s12s16;d17;s18;s16d19;s14;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₄O₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.12246
Area:	445.914
Solvation:	-3.02539
Coulombic:	-17.6162

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	304.326
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.11
LogP (Chemaxon):	1.45

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