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Chemical ID: 4562715
Chemical ID:
4562715
Name [?]:
None
SMILES [?]:
CC1(c2c(c3ccccc3[nH]2)CC(N1C(=O)CCl)C(=O)OC)C
InChi [?]:
InChI=1/C17H19ClN2O3/c1-17(2)15-11(10-6-4-5-7-12(10)19-15)8-13(16(22)23-3)20(17)14(21)9-18/h4-7,13,19H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,22,7,8,6,9,12,17,5,4,10,13,15,3,19,2,18,11,14,16,20,21/E:(1,2)/rA:23cCCCCCCCCCCNCCNCOCClCOOCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;s2s13;s14;d15;s15;s17;s13;d19;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19ClN2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.33237 |
Area: | 491.807 |
Solvation: | -2.96279 |
Coulombic: | -47.3752 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.797 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.17 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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