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Chemical ID: 3965382
Chemical ID:
3965382
Name [?]:
None
SMILES [?]:
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl
InChi [?]:
InChI=1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,9,8,11,15,2,16,10,12,7,5,13,22,14,3,4,6/E:(3,4)(5,6)/rA:22nCCNNCNCCCCCCCNCCCCCCCCl/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s12;d13;s5s14;s13;s16;d17;s18;d19;d16s20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61253 |
Area: | 475.219 |
Solvation: | -2.26795 |
Coulombic: | -17.6437 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 308.765 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.89 |
LogP (Chemaxon): | 2.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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