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Chemical ID: 3967453
Chemical ID:
3967453
Name [?]:
3-chloro-9-(chloromethyl)-8-methyl-7,7-dioxo-7$l^{6}-thia-8,10-diazabicyclo[4.4.0]deca-2,4,11-triene-4-sulfonamide
SMILES [?]:
CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CCl
InChi [?]:
InChI=1/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
InChi Info:
AuxInfo=1/1/N:1,6,9,19,7,5,8,10,3,20,18,17,4,2,15,16,12,13,14,11/E:(15,16)(17,18)/CRV:19.6,20.6/rA:20cCNCNCCCCCCSOOSOONClCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;d11;d11;s8;d14;d14;s14;s7;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11Cl2N3O4S2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.08577 |
Area: | 483.107 |
Solvation: | -3.99191 |
Coulombic: | -32.7204 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 360.239 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.57 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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