Chemical ID: 4806873

c1ccc(cc1)CCN2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5cccc(c5)Br
Chemical ID:
4806873
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCN2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5cccc(c5)Br
InChi [?]:
InChI=1/C25H17BrClNO3/c26-17-8-4-7-16(13-17)22-21-23(29)19-14-18(27)9-10-20(19)31-24(21)25(30)28(22)12-11-15-5-2-1-3-6-15/h1-10,13-14,22H,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,27,3,5,26,28,17,18,7,8,30,15,4,25,29,16,14,19,11,10,12,21,22,31,24,9,13,23,20/E:(2,3)(5,6)/rA:31cCCCCCCCCNCCCOCCCCCCOCCOClCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s16;s10;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H17BrClNO3
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:12.8928
Area:647.436
Solvation:-3.29309
Coulombic:-37.7402
Bond Count [?]
All:35
Single:23
Double:12
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:494.764
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.71
LogP (Chemaxon):5.99

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Experimental Annotations

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Descriptor Annotations

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