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Chemical ID: 4579291

COc1ccc(cc1)CCNC(=O)c2cc3c4ccccc4[nH]c3c(n2)c5cccc(c5)Br

Chemical ID:

4579291

Name [?]:

None

SMILES [?]:

COc1ccc(cc1)CCNC(=O)c2cc3c4ccccc4[nH]c3c(n2)c5cccc(c5)Br

InChi [?]:

InChI=1/C27H22BrN3O2/c1-33-20-11-9-17(10-12-20)13-14-29-27(32)24-16-22-21-7-2-3-8-23(21)30-26(22)25(31-24)18-5-4-6-19(28)15-18/h2-12,15-16,30H,13-14H2,1H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,19,20,29,28,30,18,21,5,7,4,8,9,10,32,15,6,27,31,3,17,16,22,14,25,24,12,33,11,23,26,13,2/E:(9,10)(11,12)/rA:33nCOCCCCCCCCNCOCCCCCCCCCNCCNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;s22;s16s23;d24;d14s25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂BrN₃O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0415
Area:	706.199
Solvation:	-3.6135
Coulombic:	-50.3893

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	500.387
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.38
LogP (Chemaxon):	6.48

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