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Chemical ID: 4161531
Chemical ID:
4161531
Name [?]:
isopropyl 3-[(4-chlorophenyl)methyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)Cc3ccc(cc3)Cl)sc1C(=O)OC(C)C
InChi [?]:
InChI=1/C18H17ClN2O3S/c1-10(2)24-18(23)15-11(3)14-16(25-15)20-9-21(17(14)22)8-12-4-6-13(19)7-5-12/h4-7,9-10H,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:24,25,1,12,16,13,15,10,6,23,2,11,14,3,19,4,8,20,17,5,7,9,21,22,18/E:(1,2)(4,5)(6,7)/rA:25nCCCCNCNCOCCCCCCCClSCCOOCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s11;d12;s13;d14;d11s15;s14;s4;d2s18;s19;d20;s20;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7432 |
Area: | 573.388 |
Solvation: | -2.59152 |
Coulombic: | -43.4542 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.858 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.07 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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