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Chemical ID: 7966926
Chemical ID:
7966926
Name [?]:
[9-amino-4-(4-chlorophenyl)-7-oxa-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl]-(p-tolyl)methanone
SMILES [?]:
Cc1ccc(cc1)C(=O)c2c(c3ccc(nc3o2)c4ccc(cc4)Cl)N
InChi [?]:
InChI=1/C21H15ClN2O2/c1-12-2-4-14(5-3-12)19(25)20-18(23)16-10-11-17(24-21(16)26-20)13-6-8-15(22)9-7-13/h2-11H,23H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,20,24,21,23,13,14,2,19,5,22,12,15,11,8,10,17,25,26,16,9,18/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCCCCCCCCOCCCCCCNCOCCCCCCClN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s15;s19;d20;s21;d22;d19s23;s22;s11;/rC:.0014,1.503,.0084;.0167,-.0039,.0006;.0404,-.6863,-1.2028;.054,-2.0657,-1.2169;.0443,-2.7729,-.0137;.0207,-2.0785,1.1968;.0126,-.699,1.197;.0583,-4.2525,-.0214;-.0355,-4.8572,-1.0752;.1803,-4.9639,1.1928;.3137,-6.3371,1.3076;.4056,-6.6061,2.7456;.5488,-7.7673,3.5117;.5998,-7.6426,4.8746;.5081,-6.3723,5.4497;.3723,-5.2853,4.7044;.3183,-5.3533,3.3822;.1912,-4.4109,2.4271;.5634,-6.2381,6.9247;.7114,-7.3703,7.7251;.7628,-7.2399,9.0976;.6673,-5.9875,9.6805;.5202,-4.86,8.8902;.4735,-4.9787,7.5165;.7315,-5.8304,11.4082;.3518,-7.2622,.2799;
Chemical Details
Atom Count
Formula: | C7H7NO3 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0121 |
Area: | 566.987 |
Solvation: | -2.16258 |
Coulombic: | -44.0962 |
Bond Count [?]
All: | 44 |
Single: | 33 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 362.809 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.13 |
LogP (Chemaxon): | 5.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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