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Chemical ID: 4805370

c1ccc(cc1)CN2C(c3c(=O)c4cc(ccc4oc3C2=O)Br)c5ccccc5

Chemical ID:

4805370

Name [?]:

None

SMILES [?]:

c1ccc(cc1)CN2C(c3c(=O)c4cc(ccc4oc3C2=O)Br)c5ccccc5

InChi [?]:

InChI=1/C24H16BrNO3/c25-17-11-12-19-18(13-17)22(27)20-21(16-9-5-2-6-10-16)26(24(28)23(20)29-19)14-15-7-3-1-4-8-15/h1-13,21H,14H2

InChi Info:

AuxInfo=1/0/N:1,27,2,6,26,28,3,5,25,29,16,17,14,7,4,24,15,13,18,10,9,11,20,21,23,8,12,22,19/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCNCCCOCCCCCCOCCOBrCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₆BrNO₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.761
Area:	552.674
Solvation:	-3.05585
Coulombic:	-37.7001

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	446.293
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.93
LogP (Chemaxon):	5.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value