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Chemical ID: 5425149
Chemical ID:
5425149
Name [?]:
4-(7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-ylmethylamino)-N,N-dimethyl-3-nitro-benzenesulfonamide
SMILES [?]:
CN(C)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NCC2COc3ccccc3O2
InChi [?]:
InChI=1/C17H19N3O6S/c1-19(2)27(23,24)13-7-8-14(15(9-13)20(21)22)18-10-12-11-25-16-5-3-4-6-17(16)26-12/h3-9,12,18H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,23,24,22,25,8,9,12,17,19,18,7,10,11,21,26,16,2,13,14,15,5,6,20,27,4/E:(1,2)(21,22)(23,24)/CRV:20.5,27.6/rA:27cCNCSOOCCCCCCN+OO-NCCCOCCCCCCO/rB:s1;s2;s2;d4;d4;s4;s7;d8;s9;d10;d7s11;s11;d13;s13;s10;s16;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3O6S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.14695 |
Area: | 583.982 |
Solvation: | -9.45259 |
Coulombic: | -47.0415 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.415 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.64 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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