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Chemical ID: 4976422
Chemical ID:
4976422
Name [?]:
N-(9H-xanthen-9-yl)butanamide
SMILES [?]:
CCCC(=O)NC1c2ccccc2Oc3c1cccc3
InChi [?]:
InChI=1/C17H17NO2/c1-2-7-16(19)18-17-12-8-3-5-10-14(12)20-15-11-6-4-9-13(15)17/h3-6,8-11,17H,2,7H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,10,18,11,19,3,9,17,12,20,8,16,13,15,4,7,6,5,14/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:20cCCCCONCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s7s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.96777 |
Area: | 454.76 |
Solvation: | -2.40122 |
Coulombic: | -30.924 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 267.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.28 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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