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Chemical ID: 4587671
Chemical ID:
4587671
Name [?]:
None
SMILES [?]:
CCOC(=O)C1=C(NC(=C2C1c3ccccc3OC2=O)C)C
InChi [?]:
InChI=1/C17H17NO4/c1-4-21-16(19)13-9(2)18-10(3)14-15(13)11-7-5-6-8-12(11)22-17(14)20/h5-8,15,18H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,21,2,14,15,13,16,7,9,12,17,6,10,11,4,19,8,5,20,3,18/rA:22cCCOCOCCNCCCCCCCCCOCOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s17;s10s18;d19;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.80427 |
Area: | 454.872 |
Solvation: | -2.56754 |
Coulombic: | -48.9836 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 299.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.45 |
LogP (Chemaxon): | 0.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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