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Chemical ID: 5670159

Cc1ccc(cc1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NN=C(C)c3ccc(cc3)[O-]

Chemical ID:

5670159

Name [?]:

4-[1-[2-[4-(p-tolylsulfonyl)-2,3,5,6-tetrahydropyrazin-1-yl]acetyl]aminoiminoethyl]phenolate

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NN=C(C)c3ccc(cc3)[O-]

InChi [?]:

InChI=1/C21H26N4O4S/c1-16-3-9-20(10-4-16)30(28,29)25-13-11-24(12-14-25)15-21(27)23-22-17(2)18-5-7-19(26)8-6-18/h3-10,26H,11-15H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,23,3,7,25,29,26,28,4,6,13,15,12,16,17,2,22,24,27,5,18,21,20,14,11,30,19,9,10,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)/CRV:30.6/rA:30nCCCCCCCSOONCCN+CCCCONNCCCCCCCCO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s17;d18;s18;s20;w21;s22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₆N₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-48.013
Area:	668.503
Solvation:	-64.7256
Coulombic:	11.0196

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	430.522
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.67
LogP (Chemaxon):	2.01

Name Annotations

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

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