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Chemical ID: 3990411
Chemical ID:
3990411
Name [?]:
2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILES [?]:
CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2CC(=O)O
InChi [?]:
InChI=1/C19H20N2O5S/c1-13(22)20-15-6-8-16(9-7-15)27(25,26)21-11-10-14-4-2-3-5-17(14)18(21)12-19(23)24/h2-9,18H,10-12H2,1H3,(H,20,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,21,6,10,7,9,16,15,24,2,17,5,8,22,23,25,4,14,3,26,27,12,13,11/E:(6,7)(8,9)(23,24)(25,26)/CRV:27.6/rA:27cCCONCCCCCCSOONCCCCCCCCCCCOO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;s23;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.97331 |
Area: | 551.669 |
Solvation: | -4.81842 |
Coulombic: | -52.2603 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.439 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.56 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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