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Chemical ID: 7062937
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
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Experimental Annotations
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Descriptor Annotations
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