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Chemical ID: 6717175
Chemical ID:
6717175
Name [?]:
3-chloro-N-(4-fluorophenyl)-8-(5-methyl-2-furyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccc(o1)c2c(n3cc(ccc3n2)Cl)Nc4ccc(cc4)F
InChi [?]:
InChI=1/C18H13ClFN3O/c1-11-2-8-15(24-11)17-18(21-14-6-4-13(20)5-7-14)23-10-12(19)3-9-16(23)22-17/h2-10,21H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,12,20,22,19,23,4,13,10,2,11,21,18,5,14,7,8,16,24,17,15,9,6/E:(4,5)(6,7)/rA:24nCCCCCOCCNCCCCCNClNCCCCCCF/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClFN3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1373 |
Area: | 528.39 |
Solvation: | -3.07242 |
Coulombic: | -35.4551 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 341.767 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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