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Chemical ID: 5928936

CCOC(=O)CNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)O

Chemical ID:

5928936

Name [?]:

ethyl 2-[[4-bromo-8-(4-hydroxyphenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate

SMILES [?]:

CCOC(=O)CNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)O

InChi [?]:

InChI=1/C17H16BrN3O3/c1-2-24-15(23)9-19-17-16(11-3-6-13(22)7-4-11)20-14-8-5-12(18)10-21(14)17/h3-8,10,19,22H,2,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,19,23,15,20,22,16,6,13,18,14,21,11,4,9,8,17,7,10,12,24,5,3/E:(3,4)(6,7)/rA:24nCCOCOCNCCNCNCCCCBrCCCCCCO/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆BrN₃O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.90501
Area:	549.428
Solvation:	-3.83069
Coulombic:	-58.4078

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	390.231
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.52
LogP (Chemaxon):	3.36

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