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Chemical ID: 4160139
Chemical ID:
4160139
Name [?]:
methyl 4-[(3-chloro-2-methyl-phenyl)carbamoylmethyl]-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
Cc1c(cccc1Cl)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)OC)C
InChi [?]:
InChI=1/C18H16ClN3O4S/c1-9-11(19)5-4-6-12(9)21-13(23)7-22-8-20-16-14(17(22)24)10(2)15(27-16)18(25)26-3/h4-6,8H,7H2,1-3H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,27,26,5,6,4,12,14,2,20,7,3,10,17,21,16,18,23,8,15,9,13,11,19,24,25,22/rA:27nCCCCCCCClNCOCNCNCCCOCCSCOOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;d23;s23;s25;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN3O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8332 |
Area: | 599.765 |
Solvation: | -4.16094 |
Coulombic: | -61.4164 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 405.856 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.44 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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