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Chemical ID: 7091843
Chemical ID:
7091843
Name [?]:
None
SMILES [?]:
CCOC(=O)C1Cc2c3ccccc3[nH]c2CN1
InChi [?]:
InChI=1/C14H16N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-6,12,15-16H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,12,10,13,7,17,9,8,14,6,16,4,18,15,5,3/rA:18cCCOCOCCCCCCCCCNCCN/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;d8s15;s16;s6s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O2 |
All Atoms: | 34 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.19048 |
Area: | 430.044 |
Solvation: | -2.56063 |
Coulombic: | -39.0451 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 244.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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