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Chemical ID: 4702098
Chemical ID:
4702098
Name [?]:
None
SMILES [?]:
c1ccc-2c(c1)CCc3c2n[nH]c(=O)c3
InChi [?]:
InChI=1/C12H10N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,7H,5-6H2,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,8,15,5,9,4,13,10,12,11,14/rA:15nCCCCCCCCCCNNCOC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;d10;s11;s12;d13;d9s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.92955 |
Area: | 350.926 |
Solvation: | -1.8436 |
Coulombic: | -20.8006 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 198.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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