Chemical ID: 7966372

Cc1cc(c(cc1Cl)C(=O)c2cnc3cc(nn3c2)c4ccc(cc4)OC)O
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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