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Chemical ID: 7128760
Chemical ID:
7128760
Name [?]:
ethyl 5-(4-bromophenyl)-8-(methoxycarbonylmethylene)-3-methyl-7-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N=c2n(c(=O)c(=CC(=O)OC)s2)C1c3ccc(cc3)Br)C
InChi [?]:
InChI=1/C19H17BrN2O5S/c1-4-27-18(25)15-10(2)21-19-22(16(15)11-5-7-12(20)8-6-11)17(24)13(28-19)9-14(23)26-3/h5-9,16H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,18,2,22,26,23,25,14,7,21,24,13,15,6,20,11,4,9,27,8,10,16,12,5,17,3,19/E:(5,6)(7,8)/rA:28cCCOCOCCNCNCOCCCOOCSCCCCCCCBrC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s10;d11;s11;w13;s14;d15;s15;s17;s9s13;s6s10;s20;s21;d22;s23;d24;d21s25;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrN2O5S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5818 |
Area: | 584.198 |
Solvation: | -4.0231 |
Coulombic: | -59.9331 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 465.319 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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