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Chemical ID: 6844360
Chemical ID:
6844360
Name [?]:
ethyl 2-[7-(4-bromophenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]butanoate
SMILES [?]:
CCC(C(=O)OCC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)Br
InChi [?]:
InChI=1/C19H19BrN2O3S/c1-4-14(19(24)25-5-2)22-10-21-17-16(18(22)23)15(11(3)26-17)12-6-8-13(20)9-7-12/h6-10,14H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,19,2,7,21,25,22,24,10,17,20,23,3,16,13,12,14,4,26,11,9,15,5,6,18/E:(6,7)(8,9)/rA:26cCCCCOOCCNCNCCCOCCSCCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;s7;s3;s9;d10;s11;d12;s9s13;d14;s13;d16;s12s17;s17;s16;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19BrN2O3S |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0374 |
Area: | 586.759 |
Solvation: | -2.63154 |
Coulombic: | -42.9383 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 435.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.71 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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