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Chemical ID: 5930247

COc1cc(ccc1OC(=O)c2ccc(cc2)Br)c3c(n4ccccc4n3)NC5CCCCC5

Chemical ID:

5930247

Name [?]:

[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenyl] 4-bromobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)Br)c3c(n4ccccc4n3)NC5CCCCC5

InChi [?]:

InChI=1/C27H26BrN3O3/c1-33-23-17-19(12-15-22(23)34-27(32)18-10-13-20(28)14-11-18)25-26(29-21-7-3-2-4-8-21)31-16-6-5-9-24(31)30-25/h5-6,9-17,21,29H,2-4,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,32,31,33,24,23,30,34,25,13,17,6,14,16,7,22,4,12,5,15,29,8,3,26,19,20,10,18,28,27,21,11,2,9/E:(3,4)(7,8)(10,11)(13,14)/rA:34nCOCCCCCCOCOCCCCCCBrCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;d19;s20;s21;d22;s23;d24;s21s25;s19d26;s20;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆BrN₃O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.9432
Area:	696.757
Solvation:	-3.47569
Coulombic:	-53.8918

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	520.418
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.86
LogP (Chemaxon):	6.29

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