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Chemical ID: 7966931
Chemical ID:
7966931
Name [?]:
[9-amino-4-(4-chlorophenyl)-7-oxa-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl]-(4-isobutylphenyl)-methanone
SMILES [?]:
CC(C)Cc1ccc(cc1)C(=O)c2c(c3ccc(nc3o2)c4ccc(cc4)Cl)N
InChi [?]:
InChI=1/C24H21ClN2O2/c1-14(2)13-15-3-5-17(6-4-15)22(28)23-21(26)19-11-12-20(27-24(19)29-23)16-7-9-18(25)10-8-16/h3-12,14H,13,26H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,10,7,9,23,27,24,26,16,17,4,2,5,22,8,25,15,18,14,11,13,20,28,29,19,12,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCCCCCCOCCCCCCNCOCCCCCCClN/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s18;s22;d23;s24;d25;d22s26;s25;s14;/rC:.0112,1.519,.0336;.0244,-.0109,.0259;.7389,-.5211,1.2789;-1.4136,-.5332,.0104;-1.4014,-2.0345,-.121;-1.4152,-2.6161,-1.3764;-1.4045,-3.9898,-1.5036;-1.3794,-4.793,-.3625;-1.3651,-4.1999,.9008;-1.3707,-2.825,1.0141;-1.3684,-6.267,-.4915;-1.4949,-6.7836,-1.5879;-1.2111,-7.0752,.6562;-1.0768,-8.4531,.6543;-.9421,-8.8387,2.062;-.7781,-10.0587,2.7259;-.6857,-10.0458,4.0923;-.7577,-8.8268,4.7719;-.9139,-7.6826,4.1223;-1.0078,-7.6423,2.8012;-1.162,-6.625,1.9306;-.6577,-8.8137,6.2505;-.4878,-10.0075,6.9509;-.3948,-9.9896,8.3272;-.4704,-8.7892,9.0132;-.6391,-7.6009,8.3225;-.7275,-7.607,6.9458;-.3538,-8.7739,10.7452;-1.0714,-9.2911,-.4463;
Chemical Details
Atom Count
Formula: | C9H7F3O2 |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7207 |
Area: | 634.56 |
Solvation: | -2.14329 |
Coulombic: | -45.0501 |
Bond Count [?]
All: | 53 |
Single: | 42 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.889 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 7.67 |
LogP (Chemaxon): | 6.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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