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Chemical ID: 7966397

c1ccc(cc1)c2cc3nc(ccn3n2)c4c5ccccc5oc4C(=O)c6ccccc6

Chemical ID:

7966397

Name [?]:

phenyl-[3-(8-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-3-yl)benzofuran-2-yl]-methanone

SMILES [?]:

c1ccc(cc1)c2cc3nc(ccn3n2)c4c5ccccc5oc4C(=O)c6ccccc6

InChi [?]:

InChI=1/C27H17N3O2/c31-26(19-11-5-2-6-12-19)27-25(20-13-7-8-14-23(20)32-27)21-15-16-30-24(28-21)17-22(29-30)18-9-3-1-4-10-18/h1-17H

InChi Info:

AuxInfo=1/0/N:1,30,2,6,29,31,19,20,3,5,28,32,18,21,12,13,8,4,27,17,11,7,22,9,16,25,24,10,15,14,26,23/E:(3,4)(5,6)(9,10)(11,12)/rA:32nCCCCCCCCCNCCCNNCCCCCCCOCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s11;d12;s9s13;d7s14;s11;s16;s17;d18;s19;d20;d17s21;s22;d16s23;s24;d25;s25;s27;d28;s29;d30;d27s31;/rC:5.204,4.4034,-3.2631;4.4764,4.0057,-2.156;4.7134,2.7756,-1.5767;5.6877,1.9339,-2.109;6.4176,2.3394,-3.2242;6.1724,3.5716,-3.7957;5.9473,.6101,-1.49;6.8956,-.3184,-1.9231;6.8213,-1.4189,-1.0786;7.4954,-2.5732,-1.044;7.2337,-3.4811,-.119;6.2307,-3.2374,.8485;5.5481,-2.0712,.8153;5.8419,-1.1516,-.1533;5.3227,.1179,-.4338;7.9886,-4.7506,-.0962;7.4401,-6.1092,.0299;6.1509,-6.6256,.1599;5.9684,-7.9767,.2583;7.058,-8.8361,.23;8.339,-8.3447,.1022;8.5483,-6.9732,0;9.6605,-6.2237,-.1318;9.3609,-4.911,-.1952;10.334,-3.8245,-.3391;9.9664,-2.6659,-.2754;11.762,-4.1358,-.5615;12.1677,-5.4554,-.7719;13.5016,-5.7387,-.9787;14.4372,-4.719,-.9776;14.042,-3.4091,-.7697;12.7106,-3.1109,-.5678;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄N₂O₃
All Atoms:	49
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3993
Area:	631.677
Solvation:	-3.39268
Coulombic:	-31.5106

Bond Count [?]

All:	54
Single:	39
Double:	15
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	415.443
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.55
LogP (Chemaxon):	6.65

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value