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Chemical ID: 5573692
Chemical ID:
5573692
Name [?]:
None
SMILES [?]:
CC1=NC2=CC(=NC3=CC(=NC(=C1)C32)C)C
InChi [?]:
InChI=1/C13H13N3/c1-7-4-10-13-11(14-7)5-8(2)16-12(13)6-9(3)15-10/h4-6,13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,15,13,5,9,2,6,10,12,4,8,14,3,11,7/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)/rA:16nCCNCCCNCCCNCCCCC/rB:s1;d2;s3;d4;s5;d6;s7;d8;s9;d10;s11;s2d12;s4s8s12;s10;s6;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50609 |
Area: | 373.59 |
Solvation: | -1.83365 |
Coulombic: | -13.032 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 211.263 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | -0.16 |
LogP (Chemaxon): | 0.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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