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Chemical ID: 4557232
Chemical ID:
4557232
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)n3c(n2)CCCC3
InChi [?]:
InChI=1/C12H12N2O/c15-12-9-5-1-2-6-10(9)13-11-7-3-4-8-14(11)12/h1-2,5-6H,3-4,7-8H2
InChi Info:
AuxInfo=1/0/N:1,2,13,14,6,3,12,15,5,4,10,7,11,9,8/rA:15nCCCCCCCONCNCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4d10;s10;s12;s13;s9s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36194 |
Area: | 352.061 |
Solvation: | -1.43957 |
Coulombic: | -22.8377 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 200.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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