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Chemical ID: 4500009
Chemical ID:
4500009
Name [?]:
3-nitro-N-pentyl-benzenesulfonamide
SMILES [?]:
CCCCCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H16N2O4S/c1-2-3-4-8-12-18(16,17)11-7-5-6-10(9-11)13(14)15/h5-7,9,12H,2-4,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,12,13,11,5,15,14,10,6,16,17,18,8,9,7/E:(14,15)(16,17)/CRV:13.5,18.6/rA:18nCCCCCNSOOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;d7;s7;s10;d11;s12;d13;d10s14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16N2O4S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.20432 |
Area: | 474.096 |
Solvation: | -7.64807 |
Coulombic: | -23.0956 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 272.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.56 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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