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Chemical ID: 3993881
Chemical ID:
3993881
Name [?]:
2-nitro-4-pyrrolidin-1-ylsulfonyl-phenol
SMILES [?]:
c1cc(c(cc1S(=O)(=O)N2CCCC2)[N+](=O)[O-])O
InChi [?]:
InChI=1/C10H12N2O5S/c13-10-4-3-8(7-9(10)12(14)15)18(16,17)11-5-1-2-6-11/h3-4,7,13H,1-2,5-6H2
InChi Info:
AuxInfo=1/0/N:12,13,1,2,11,14,5,6,4,3,10,15,18,16,17,8,9,7/E:(1,2)(5,6)(14,15)(16,17)/CRV:12.5,18.6/rA:18nCCCCCCSOONCCCCN+OO-O/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;s10s13;s4;d15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12N2O5S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.44329 |
Area: | 427.989 |
Solvation: | -9.25644 |
Coulombic: | -31.3572 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 272.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.62 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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