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Chemical ID: 5457782
Chemical ID:
5457782
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3nc4ccccc4n3C(N2)c5ccc[nH]5
InChi [?]:
InChI=1/C18H14N4/c1-2-7-13-12(6-1)17-21-14-8-3-4-10-16(14)22(17)18(20-13)15-9-5-11-19-15/h1-11,18-20H
InChi Info:
AuxInfo=1/0/N:1,2,11,12,20,6,3,10,19,13,21,5,4,9,18,14,7,16,22,17,8,15/rA:22cCCCCCCCNCCCCCCNCNCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s15;s4s16;s16;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.42366 |
Area: | 450.013 |
Solvation: | -1.82667 |
Coulombic: | -37.6586 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 286.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.77 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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