Chemical ID: 7221966

CC1=C(C2(c3cc(ccc3NC2=O)Br)C(=C(O1)N)C(=O)OC)C(=O)OC
Chemical ID:
7221966
Name [?]:
None
SMILES [?]:
CC1=C(C2(c3cc(ccc3NC2=O)Br)C(=C(O1)N)C(=O)OC)C(=O)OC
InChi [?]:
InChI=1/C17H15BrN2O6/c1-7-11(14(21)24-2)17(12(13(19)26-7)15(22)25-3)9-6-8(18)4-5-10(9)20-16(17)23/h4-6H,19H2,1-3H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,26,22,8,9,6,2,7,5,10,3,15,16,23,19,12,4,14,18,11,24,20,13,25,21,17/rA:26cCCCCCCCCCCNCOBrCCONCOOCCOOC/rB:s1;d2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s7;s4;d15;s2s16;s16;s15;d19;s19;s21;s3;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15BrN2O6
All Atoms:41
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:8.99136
Area:510.626
Solvation:-3.77429
Coulombic:-80.23
Bond Count [?]
All:28
Single:20
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:423.215
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:2.21
LogP (Chemaxon):0.56

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