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Chemical ID: 7966921

Cc1ccc(cc1)c2ccc3c(c(oc3n2)C(=O)c4ccc(cc4)Br)N

Chemical ID:

7966921

Name [?]:

[9-amino-4-(p-tolyl)-7-oxa-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl]-(4-bromophenyl)-methanone

SMILES [?]:

Cc1ccc(cc1)c2ccc3c(c(oc3n2)C(=O)c4ccc(cc4)Br)N

InChi [?]:

InChI=1/C21H15BrN2O2/c1-12-2-4-13(5-3-12)17-11-10-16-18(23)20(26-21(16)24-17)19(25)14-6-8-15(22)9-7-14/h2-11H,23H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,20,24,21,23,10,9,2,5,19,22,11,8,12,17,13,15,25,26,16,18,14/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCCCCCCCCCCCCCOCNCOCCCCCCBrN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s11;d12;s13;d11s14;d8s15;s13;d17;s17;s19;d20;s21;d22;d19s23;s22;s12;/rC:-.2394,1.4932,.0283;-.191,-.013,.0176;-.167,-.6929,-1.1869;-.1227,-2.0721,-1.2031;-.1016,-2.7802,-.0022;-.1255,-2.0894,1.2087;-.165,-.71,1.2122;-.0545,-4.2617,-.0128;-.0397,-4.9541,1.2009;.0033,-6.3231,1.1918;.031,-6.9762,-.0444;.078,-8.3828,-.4546;.0857,-8.3676,-1.8387;.0477,-7.0862,-2.27;.0142,-6.2242,-1.2345;-.0328,-4.9014,-1.1728;.1273,-9.5096,-2.6693;.2574,-10.6168,-2.1769;.0129,-9.3616,-4.1367;.0008,-8.0906,-4.7139;-.1056,-7.9589,-6.0825;-.2007,-9.0843,-6.8839;-.1892,-10.3478,-6.3171;-.0775,-10.4924,-4.9502;-.3476,-8.895,-8.7596;.1083,-9.4935,.3696;

Chemical Details

Atom Count

Formula:	C₉H₁₉NO₂
All Atoms:	41
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0103
Area:	564.581
Solvation:	-2.10425
Coulombic:	-43.7596

Bond Count [?]

All:	44
Single:	33
Double:	11
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	407.26
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.31
LogP (Chemaxon):	5.94

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