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Chemical ID: 4797035

c1ccc(cc1)CN2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)Br

Chemical ID:

4797035

Name [?]:

None

SMILES [?]:

c1ccc(cc1)CN2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)Br

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,2,6,15,16,25,3,5,24,26,14,17,28,7,4,23,27,13,18,10,9,11,20,21,29,8,12,22,19/E:(2,3)(7,8)/rA:29cCCCCCCCNCCCOCCCCCCOCCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s9;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.7802
Area:	552.976
Solvation:	-3.0442
Coulombic:	-38.0776

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

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Chemical Mix	Source	External ID	Descriptor	Value