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Chemical ID: 5277533
Chemical ID:
5277533
Name [?]:
None
SMILES [?]:
CCCc1nc2c3cnn(c3ncn2n1)c4cccc(c4)Cl
InChi [?]:
InChI=1/C15H13ClN6/c1-2-4-13-19-15-12-8-18-22(11-6-3-5-10(16)7-11)14(12)17-9-21(15)20-13/h3,5-9H,2,4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,3,19,17,21,8,13,20,16,7,4,11,6,22,12,9,5,15,14,10/rA:22nCCCCNCCCNNCNCNNCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d7s10;s11;d12;s6s13;d4s14;s10;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN6 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7635 |
Area: | 509.5 |
Solvation: | -1.97402 |
Coulombic: | -22.8745 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 312.757 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.19 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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