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Chemical ID: 5663945
Chemical ID:
5663945
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)C(=O)N
InChi [?]:
InChI=1/C12H13N3O/c13-12(16)11-10-8(5-6-14-11)7-3-1-2-4-9(7)15-10/h1-4,11,14-15H,5-6H2,(H2,13,16)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,12,5,7,4,8,10,14,16,11,9,15/rA:16cCCCCCCCCNCN+CCCON/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s7s12;s10;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N3O+ |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.6323 |
Area: | 374.913 |
Solvation: | -35.0051 |
Coulombic: | 1.55676 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 216.259 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 3 |
XLogP: | -0.02 |
LogP (Chemaxon): | 0.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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