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Chemical ID: 4944220
Chemical ID:
4944220
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3ccnc4c3n2CCCC4=O
InChi [?]:
InChI=1/C15H12N2O/c18-13-6-3-9-17-12-5-2-1-4-10(12)11-7-8-16-14(13)15(11)17/h1-2,4-5,7-8H,3,6,9H2
InChi Info:
AuxInfo=1/0/N:1,2,15,6,3,16,8,9,14,5,7,4,17,11,12,10,13,18/rA:18nCCCCCCCCCNCCNCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s4s12;s13;s14;s15;s11s16;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N2O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.10582 |
Area: | 388.725 |
Solvation: | -2.6123 |
Coulombic: | -20.0758 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 236.269 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.49 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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