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Chemical ID: 7966373
Chemical ID:
7966373
Name [?]:
[8-(4-chlorophenyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-(2-hydroxyphenyl)-methanone
SMILES [?]:
c1ccc(c(c1)C(=O)c2cnc3cc(nn3c2)c4ccc(cc4)Cl)O
InChi [?]:
InChI=1/C19H12ClN3O2/c20-14-7-5-12(6-8-14)16-9-18-21-10-13(11-23(18)22-16)19(25)15-3-1-2-4-17(15)24/h1-11,24H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,19,23,20,22,13,10,17,18,9,21,5,14,4,12,7,24,11,15,16,25,8/E:(5,6)(7,8)/rA:25nCCCCCCCOCCNCCCNNCCCCCCCClO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;s13;d14;s12s15;d9s16;s14;s18;d19;s20;d21;d18s22;s21;s4;/rC:1.4558,1.5379,.5903;1.1367,2.04,-.6613;.8548,1.1833,-1.7068;.8891,-.1891,-1.5098;1.2116,-.7014,-.2449;1.4951,.1776,.8044;1.2508,-2.1588,-.0228;2.32,-2.7325,.0621;-.0067,-2.9209,.0965;-1.2545,-2.2516,.1083;-2.3646,-2.9364,.2145;-2.3492,-4.2752,.3133;-3.3658,-5.2079,.4341;-2.7736,-6.4737,.4993;-1.4629,-6.3319,.4231;-1.1641,-4.9692,.306;.0147,-4.2996,.1927;-3.4981,-7.762,.6325;-4.8899,-7.7776,.6979;-5.5591,-8.9781,.8213;-4.8499,-10.1656,.8806;-3.4671,-10.1552,.816;-2.7891,-8.9603,.6868;-5.6975,-11.6726,1.0369;.6115,-1.0319,-2.5358;
Chemical Details
Atom Count
Formula: | C9H12FNO |
All Atoms: | 37 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3383 |
Area: | 552.231 |
Solvation: | -3.46745 |
Coulombic: | -36.5859 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.77 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.29 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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