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Chemical ID: 4702714
Chemical ID:
4702714
Name [?]:
None
SMILES [?]:
c1cc2c(cc1C#N)NC(=O)C3N2CCC3
InChi [?]:
InChI=1/C12H11N3O/c13-7-8-3-4-10-9(6-8)14-12(16)11-2-1-5-15(10)11/h3-4,6,11H,1-2,5H2,(H,14,16)
InChi Info:
AuxInfo=1/1/N:15,16,1,2,14,5,7,6,4,3,12,10,8,9,13,11/rA:16cCCCCCCCNNCOCNCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s4;s9;d10;s10;s3s12;s13;s14;s12s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N3O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.8301 |
Area: | 377.716 |
Solvation: | -2.61279 |
Coulombic: | -30.3101 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 213.235 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.28 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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