Chemical ID: 6844360

CCC(C(=O)OCC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)Br
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

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