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Chemical ID: 5670942

Cc1ccc(cc1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NN=Cc3ccccc3[O-]

Chemical ID:

5670942

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NN=Cc3ccccc3[O-]

InChi [?]:

InChI=1/C20H24N4O4S/c1-16-6-8-18(9-7-16)29(27,28)24-12-10-23(11-13-24)15-20(26)22-21-14-17-4-2-3-5-19(17)25/h2-9,14,25H,10-13,15H2,1H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,25,26,24,27,3,7,4,6,13,15,12,16,22,17,2,23,5,28,18,21,20,14,11,29,19,9,10,8/E:(6,7)(8,9)(10,11)(12,13)(27,28)/CRV:29.6/rA:29nCCCCCCCSOONCCN+CCCCONNCCCCCCCO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₄O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-40.6018
Area:	638.135
Solvation:	-56.5552
Coulombic:	2.5871

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	416.495
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.52
LogP (Chemaxon):	2.38

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value