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Chemical ID: 7247066
Chemical ID:
7247066
Name [?]:
methyl 4-hydroxy-1-(2-naphthylsulfonyl)pyrrolidine-2-carboxylate
SMILES [?]:
COC(=O)C1CC(CN1S(=O)(=O)c2ccc3ccccc3c2)O
InChi [?]:
InChI=1/C16H17NO5S/c1-22-16(19)15-9-13(18)10-17(15)23(20,21)14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,15,18H,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,17,20,15,14,22,6,8,16,21,7,13,5,3,9,23,4,11,12,2,10/E:(20,21)/CRV:23.6/rA:23cCOCOCCCCNSOOCCCCCCCCCCO/rB:s1;s2;d3;s3;s5;s6;s7;s5s8;s9;d10;d10;s10;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO5S |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.00529 |
Area: | 502.866 |
Solvation: | -4.56637 |
Coulombic: | -43.4859 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.66 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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