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Chemical ID: 4120767
Chemical ID:
4120767
Name [?]:
None
SMILES [?]:
c1cncc2c1nc3c(c2)CN(CC3)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C15H15N3O3/c19-14(1-2-15(20)21)18-6-4-13-11(9-18)7-10-8-16-5-3-12(10)17-13/h3,5,7-8H,1-2,4,6,9H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:17,18,1,14,2,13,10,4,11,5,9,6,8,15,19,3,7,12,16,20,21/E:(20,21)/rA:21nCCNCCCNCCCCNCCCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s5d9;s9;s11;s12;s8s13;s12;d15;s15;s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.8323 |
Area: | 474.915 |
Solvation: | -4.04057 |
Coulombic: | -48.805 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 285.298 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | -0.28 |
LogP (Chemaxon): | -0.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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