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Chemical ID: 5747542
Chemical ID:
5747542
Name [?]:
[(1,1-dioxothiolan-3-yl)-methyl-carbamoyl]methyl 3-(2-nitrophenyl)prop-2-enoate
SMILES [?]:
CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C=Cc2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C16H18N2O7S/c1-17(13-8-9-26(23,24)11-13)15(19)10-25-16(20)7-6-12-4-2-3-5-14(12)18(21)22/h2-7,13H,8-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,19,22,17,16,4,5,12,9,18,3,23,10,14,2,24,11,15,25,26,7,8,13,6/E:(21,22)(23,24)/CRV:18.5,26.6/rA:26cCNCCCSOOCCOCOCOCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;d6;s3s6;s2;d10;s10;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2O7S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.41877 |
Area: | 578.718 |
Solvation: | -10.0492 |
Coulombic: | -49.4563 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 382.389 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 1.25 |
LogP (Chemaxon): | 0.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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