Chemical ID: 4796454

c1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)Br)CCCO
Chemical ID:
4796454
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)Br)CCCO
InChi [?]:
InChI=1/C20H16BrNO4/c21-13-6-3-5-12(11-13)17-16-18(24)14-7-1-2-8-15(14)26-19(16)20(25)22(17)9-4-10-23/h1-3,5-8,11,17,23H,4,9-10H2
InChi Info:
AuxInfo=1/0/N:1,2,18,24,17,19,6,3,23,25,21,16,20,5,4,9,15,7,10,12,22,14,26,8,13,11/rA:26cCCCCCCCOCCOCONCCCCCCCBrCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;s10;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16BrNO4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:9.83119
Area:564.675
Solvation:-4.28568
Coulombic:-52.4089
Bond Count [?]
All:29
Single:20
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:414.249
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.87
LogP (Chemaxon):3.06

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