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Chemical ID: 6705820
Chemical ID:
6705820
Name [?]:
None
SMILES [?]:
CC1(c2cccn2-c3ccccc3CO1)C(=O)[O-]
InChi [?]:
InChI=1/C14H13NO3/c1-14(13(16)17)12-7-4-8-15(12)11-6-3-2-5-10(11)9-18-14/h2-8H,9H2,1H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,11,10,5,12,9,4,6,14,13,8,3,16,2,7,17,18,15/E:(16,17)/rA:18cCCCCCCNCCCCCCCOCOO-/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s13;s2s14;s2;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12NO3- |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -37.1787 |
Area: | 381.545 |
Solvation: | -46.7173 |
Coulombic: | -13.5565 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 242.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.38 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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