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Chemical ID: 7966372
Chemical ID:
7966372
Name [?]:
(5-chloro-2-hydroxy-4-methyl-phenyl)-[8-(4-methoxyphenyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-methanone
SMILES [?]:
Cc1cc(c(cc1Cl)C(=O)c2cnc3cc(nn3c2)c4ccc(cc4)OC)O
InChi [?]:
InChI=1/C21H16ClN3O3/c1-12-7-19(26)16(8-17(12)22)21(27)14-10-23-20-9-18(24-25(20)11-14)13-3-5-15(28-2)6-4-13/h3-11,26H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,21,25,22,24,3,6,15,12,19,2,20,11,23,5,7,16,4,14,9,8,13,17,18,28,10,26/E:(3,4)(5,6)/rA:28nCCCCCCCClCOCCNCCCNNCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;d12;s13;d14;s15;d16;s14s17;d11s18;s16;s20;d21;s22;d23;d20s24;s23;s26;s4;/rC:-.9132,1.4202,.049;-.6618,-.0656,.0349;-1.6915,-.9388,.3257;-1.4672,-2.3069,.3146;-.1907,-2.7997,.0063;.8426,-1.9055,-.2867;.6003,-.548,-.2756;1.8843,.5621,-.6402;.0597,-4.2529,-.0081;.1609,-4.8421,-1.0674;.1876,-4.992,1.2621;.1803,-4.3025,2.4989;.2938,-4.967,3.6205;.4186,-6.3039,3.6273;.5517,-7.2174,4.6595;.6443,-8.4912,4.0883;.5725,-8.3721,2.775;.431,-7.0169,2.4535;.3105,-6.3689,1.2636;.7982,-9.7647,4.8342;.8563,-9.7555,6.2267;.9989,-10.9406,6.9173;1.0845,-12.142,6.2269;1.0269,-12.1542,4.8398;.8791,-10.9728,4.144;1.2254,-13.3081,6.9099;1.2839,-14.3525,5.9364;-2.4779,-3.1653,.6011;
Chemical Details
Atom Count
Formula: | C9H12FNO |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2719 |
Area: | 604.646 |
Solvation: | -4.84425 |
Coulombic: | -42.1589 |
Bond Count [?]
All: | 47 |
Single: | 36 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.823 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.43 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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