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Chemical ID: 7966360

Cc1ccc(cc1)c2cc3ncc(cn3n2)C(=O)c4cc(ccc4O)Br

Chemical ID:

7966360

Name [?]:

(5-bromo-2-hydroxy-phenyl)-[8-(p-tolyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-methanone

SMILES [?]:

Cc1ccc(cc1)c2cc3ncc(cn3n2)C(=O)c4cc(ccc4O)Br

InChi [?]:

InChI=1/C20H14BrN3O2/c1-12-2-4-13(5-3-12)17-9-19-22-10-14(11-24(19)23-17)20(26)16-8-15(21)6-7-18(16)25/h2-11,25H,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,22,23,20,9,12,14,2,5,13,21,19,8,24,10,17,26,11,16,15,25,18/E:(2,3)(4,5)/rA:26nCCCCCCCCCCNCCCNNCOCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s12;d13;s10s14;d8s15;s13;d17;s17;s19;d20;s21;d22;d19s23;s24;s21;/rC:-.674,1.4679,.069;-.5841,-.0364,.0524;-.4411,-.7048,-1.1501;-.3583,-2.0824,-1.1712;-.4186,-2.7997,.0218;-.5622,-2.1212,1.2302;-.6392,-.7432,1.2401;-.3305,-4.2811,.0053;-.3837,-5.1138,1.1282;-.2678,-6.4212,.6865;-.2592,-7.5937,1.3405;-.1357,-8.7272,.6984;-.0077,-8.7333,-.7119;-.016,-7.529,-1.3902;-.1468,-6.3755,-.6808;-.1948,-5.0323,-1.0722;.1326,-10.0053,-1.4457;.1427,-10.0079,-2.662;.2608,-11.2739,-.7046;-.8238,-12.1517,-.6206;-.697,-13.3359,.0733;.5023,-13.6608,.6888;1.5811,-12.8026,.6135;1.4732,-11.6093,-.0849;2.5329,-10.7656,-.16;-2.1651,-14.5223,.1868;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄FNO
All Atoms:	40
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6921
Area:	568.407
Solvation:	-3.51805
Coulombic:	-35.6295

Bond Count [?]

All:	43
Single:	32
Double:	11
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	408.248
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.9
LogP (Chemaxon):	5.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value