Chemical ID: 6877077

CCCOC(=O)C(CC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)Br
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

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Descriptor Annotations

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