Chemical ID: 7966926

Cc1ccc(cc1)C(=O)c2c(c3ccc(nc3o2)c4ccc(cc4)Cl)N
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

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Experimental Annotations

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Descriptor Annotations

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