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Chemical ID: 4703867
Chemical ID:
4703867
Name [?]:
2-amino-8-[4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]-3,5,7-triazabicyclo[4.4.0]deca-2,4,7,9,11-pentaene-9-carbonitrile
SMILES [?]:
c1c(cnc(c1Cl)N2CCN(CC2)c3c(cc4c(ncnc4n3)N)C#N)C(F)(F)F
InChi [?]:
InChI=1/C18H14ClF3N8/c19-13-6-11(18(20,21)22)8-25-17(13)30-3-1-29(2-4-30)16-10(7-23)5-12-14(24)26-9-27-15(12)28-16/h5-6,8-9H,1-4H2,(H2,24,26,27,28)
InChi Info:
AuxInfo=1/1/N:10,12,9,13,16,1,25,3,20,15,2,17,6,18,22,14,5,27,7,28,29,30,26,24,4,19,21,23,11,8/E:(1,2)(3,4)(20,21,22)/rA:30nCCCNCCClNCCNCCCCCCCNCNCNNCNCFFF/rB:s1;d2;s3;d4;d1s5;s6;s5;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;s17;d18;s19;d20;d17s21;d14s22;s18;s15;t25;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClF3N8 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5914 |
Area: | 593.295 |
Solvation: | -4.24101 |
Coulombic: | -71.8362 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 434.806 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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