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Chemical ID: 7062936

c1ccc2c(c1)CCN(C2CC(=O)O)S(=O)(=O)c3ccccc3[N+](=O)[O-]

Chemical ID:

7062936

Name [?]:

2-[2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

SMILES [?]:

c1ccc2c(c1)CCN(C2CC(=O)O)S(=O)(=O)c3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C17H16N2O6S/c20-17(21)11-15-13-6-2-1-5-12(13)9-10-18(15)26(24,25)16-8-4-3-7-14(16)19(22)23/h1-8,15H,9-11H2,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,21,20,6,3,22,19,7,8,11,5,4,23,10,18,12,9,24,13,14,25,26,16,17,15/E:(20,21)(22,23)(24,25)/CRV:19.5,26.6/rA:26cCCCCCCCCNCCCOOSOOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;d12;s12;s9;d15;d15;s15;s18;d19;s20;d21;d18s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₆S
All Atoms:	42
Heavy Atoms:	26
Chiral Atoms:	2

ZAP Information [?]

Total:	2.58655
Area:	488.207
Solvation:	-9.61862
Coulombic:	-43.219

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	376.385
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.08
LogP (Chemaxon):	2.68

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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