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Chemical ID: 7966915
Chemical ID:
7966915
Name [?]:
(9-amino-4-phenyl-7-oxa-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl)-(4-methoxyphenyl)-methanone
SMILES [?]:
COc1ccc(cc1)C(=O)c2c(c3ccc(nc3o2)c4ccccc4)N
InChi [?]:
InChI=1/C21H16N2O3/c1-25-15-9-7-14(8-10-15)19(24)20-18(22)16-11-12-17(23-21(16)26-20)13-5-3-2-4-6-13/h2-12H,22H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,5,7,4,8,14,15,20,6,3,13,16,12,9,11,18,26,17,10,2,19/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCOCCCCCCCOCCCCCCNCOCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s20;d21;s22;d23;d20s24;s12;/rC:-.0575,1.4254,.0347;-.0147,-.0027,.0125;.6551,-.3925,1.1269;1.1338,.5615,2.0171;1.8138,.1699,3.149;2.0218,-1.1882,3.4019;1.5386,-2.1441,2.5049;.8554,-1.7448,1.3778;2.7513,-1.6125,4.6149;3.2702,-.7788,5.3368;2.8474,-2.9854,4.9379;3.4062,-3.499,6.0945;3.2785,-4.9551,5.9823;3.6396,-6.0301,6.8005;3.3588,-7.2984,6.3661;2.7272,-7.4751,5.1322;2.394,-6.4418,4.3731;2.644,-5.196,4.7488;2.4022,-4.0042,4.1677;2.4241,-8.848,4.6625;2.7625,-9.9478,5.4499;2.4779,-11.2234,5.0073;1.8585,-11.4123,3.7849;1.5208,-10.325,2.9991;1.7944,-9.0443,3.4341;3.9685,-2.7869,7.1395;
Chemical Details
Atom Count
Formula: | C8H19NO2 |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2638 |
Area: | 550.671 |
Solvation: | -3.503 |
Coulombic: | -50.3506 |
Bond Count [?]
All: | 45 |
Single: | 34 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.363 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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