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Chemical ID: 6662003
Chemical ID:
6662003
Name [?]:
4-dimethylamino-3-nitro-benzenesulfonic acid
SMILES [?]:
CN(C)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)O
InChi [?]:
InChI=1/C8H10N2O5S/c1-9(2)7-4-3-6(16(13,14)15)5-8(7)10(11)12/h3-5H,1-2H3,(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,6,5,8,7,4,9,2,10,11,12,14,15,16,13/E:(1,2)(11,12)(13,14,15)/CRV:10.5,16.6/rA:16nCNCCCCCCCN+OO-SOOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;d13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H10N2O5S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.670141 |
Area: | 392.654 |
Solvation: | -9.14622 |
Coulombic: | -30.1954 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 246.241 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.53 |
LogP (Chemaxon): | 1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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