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Chemical ID: 7062937

c1ccc2c(c1)CCN(C2CC(=O)O)S(=O)(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

7062937

Name [?]:

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

SMILES [?]:

c1ccc2c(c1)CCN(C2CC(=O)O)S(=O)(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,20,6,21,19,3,7,8,23,11,5,22,18,4,10,12,9,24,13,14,25,26,16,17,15/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;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	3.99523
Area:	524.383
Solvation:	-9.11435
Coulombic:	-44.0218

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

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