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Chemical ID: 4582179
Chemical ID:
4582179
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3cc(ncc3[nH]2)C(=O)NCC4CCCO4
InChi [?]:
InChI=1/C17H17N3O2/c21-17(19-9-11-4-3-7-22-11)15-8-13-12-5-1-2-6-14(12)20-16(13)10-18-15/h1-2,5-6,8,10-11,20H,3-4,7,9H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,6,3,21,8,17,11,18,5,7,4,9,12,14,10,16,13,15,22/rA:22cCCCCCCCCCNCCNCONCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s4s12;s9;d14;s14;s16;s17;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.20151 |
Area: | 500.609 |
Solvation: | -3.31372 |
Coulombic: | -47.606 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.13 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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