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Chemical ID: 6877077
Chemical ID:
6877077
Name [?]:
propyl 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 [?]:
CCCOC(=O)C(CC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)Br
InChi [?]:
InChI=1/C20H21BrN2O3S/c1-4-10-26-20(25)15(5-2)23-11-22-18-17(19(23)24)16(12(3)27-18)13-6-8-14(21)9-7-13/h6-9,11,15H,4-5,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,20,2,8,22,26,23,25,3,11,18,21,24,7,17,14,13,15,5,27,12,10,16,6,4,19/E:(6,7)(8,9)/rA:27cCCCOCOCCCNCNCCCOCCSCCCCCCCBr/rB:s1;s2;s3;s4;d5;s5;s7;s8;s7;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s17;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21BrN2O3S |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7585 |
Area: | 613.973 |
Solvation: | -2.59083 |
Coulombic: | -43.4355 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.362 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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