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Chemical ID: 7966347
Chemical ID:
7966347
Name [?]:
ethyl 2-[3-[8-(4-fluorophenyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl]acetate
SMILES [?]:
CCOC(=O)CN1c2cc(ccc2OCC1=O)c3ccnc4n3nc(c4)c5ccc(cc5)F
InChi [?]:
InChI=1/C24H19FN4O4/c1-2-32-24(31)13-28-20-11-16(5-8-21(20)33-14-23(28)30)19-9-10-26-22-12-18(27-29(19)22)15-3-6-17(25)7-4-15/h3-12H,2,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,28,32,11,29,31,12,19,20,9,26,6,15,27,10,30,25,18,8,13,22,16,4,33,21,24,7,23,17,5,3,14/E:(3,4)(6,7)/rA:33nCCOCOCNCCCCCCOCCOCCCNCNNCCCCCCCCF/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s7s15;d16;s10;d18;s19;d20;s21;s18s22;s23;d24;d22s25;s25;s27;d28;s29;d30;d27s31;s30;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;-1.3601,-.5067,.0123;-1.5875,-1.8295,.0074;-.6586,-2.6021,-.0056;-3.0013,-2.3512,.0181;-2.9814,-3.816,.01;-2.9769,-4.549,-1.19;-2.589,-3.9503,-2.3723;-2.5803,-4.6948,-3.5551;-2.9636,-6.0381,-3.5296;-3.3524,-6.6261,-2.3458;-3.3676,-5.8879,-1.1679;-3.7745,-6.4743,-.0165;-2.9461,-6.0395,1.0542;-2.9607,-4.5358,1.16;-2.9624,-3.9858,2.2411;-2.1685,-4.0648,-4.825;-1.6857,-2.7717,-4.8443;-1.3047,-2.2051,-6.0631;-1.4044,-2.8937,-7.1771;-1.8707,-4.1502,-7.1791;-2.2534,-4.7566,-6.0092;-2.6922,-6.0489,-6.3177;-2.5854,-6.2338,-7.6219;-2.07,-5.07,-8.1981;-2.9479,-7.4739,-8.3526;-2.7816,-7.5446,-9.7341;-3.1199,-8.6993,-10.4095;-3.6244,-9.7874,-9.7158;-3.7913,-9.7212,-8.342;-3.4502,-8.5724,-7.6581;-3.9548,-10.9159,-10.381;
Chemical Details
Atom Count
Formula: | C12H16FNO |
All Atoms: | 52 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4511 |
Area: | 652.621 |
Solvation: | -5.86446 |
Coulombic: | -57.4895 |
Bond Count [?]
All: | 56 |
Single: | 44 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.431 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.18 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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