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Chemical ID: 7010477
Chemical ID:
7010477
Name [?]:
[2-methoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 2-allylsulfanylacetate
SMILES [?]:
COc1cc(ccc1OC(=O)CSCC=C)C=NNC(=O)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H19N3O6S/c1-3-10-30-13-19(24)29-17-9-4-14(11-18(17)28-2)12-21-22-20(25)15-5-7-16(8-6-15)23(26)27/h3-9,11-12H,1,10,13H2,2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:16,1,15,6,23,27,24,26,7,14,4,17,12,5,22,25,8,3,10,20,18,19,28,11,21,29,30,2,9,13/E:(5,6)(7,8)(26,27)/CRV:23.5/rA:30nCOCCCCCCOCOCSCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s5;w17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O6S |
All Atoms: | 49 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.24351 |
Area: | 703.925 |
Solvation: | -12.3546 |
Coulombic: | -57.1549 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 429.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.05 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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