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Chemical ID: 7441067
Chemical ID:
7441067
Name [?]:
N-(8-oxa-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-4-ylmethyleneamino)-4-(trifluoromethyl)benzamide
SMILES [?]:
c1cc(ccc1C(=O)NN=Cc2ccc3c(c2)non3)C(F)(F)F
InChi [?]:
InChI=1/C15H9F3N4O2/c16-15(17,18)11-4-2-10(3-5-11)14(23)20-19-8-9-1-6-12-13(7-9)22-24-21-12/h1-8H,(H,20,23)
InChi Info:
AuxInfo=1/1/N:13,1,5,2,4,14,17,11,12,6,3,15,16,7,21,22,23,24,10,9,20,18,8,19/E:(2,3)(4,5)(16,17,18)/rA:24nCCCCCCCONNCCCCCCCNONCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;s15;d12s16;d16;s18;d15s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9F3N4O2 |
All Atoms: | 33 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.09579 |
Area: | 514.698 |
Solvation: | -4.77167 |
Coulombic: | -40.4379 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.67 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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