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Chemical ID: 6693838
Chemical ID:
6693838
Name [?]:
None
SMILES [?]:
c1cc(c2c3c1CC4C5C3(CCN4)C(O2)C(C=C5)O)O
InChi [?]:
InChI=1/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2
InChi Info:
AuxInfo=1/0/N:1,18,2,17,11,12,7,6,9,8,3,16,5,4,14,10,13,20,19,15/rA:20cCCCCCCCCCCCCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s5s9;s10;s11;s8s12;s10;s4s14;s14;s16;s9d17;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 21.7117 |
Area: | 0.0 |
Solvation: | 21.7117 |
Coulombic: | 0.0 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 271.311 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 0.52 |
LogP (Chemaxon): | 0.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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