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Chemical ID: 4568157
Chemical ID:
4568157
Name [?]:
None
SMILES [?]:
CC(=O)N1C(Cc2c3ccccc3[nH]c2C1c4ccccc4Cl)C(=O)OC
InChi [?]:
InChI=1/C21H19ClN2O3/c1-12(25)24-18(21(26)27-2)11-15-13-7-4-6-10-17(13)23-19(15)20(24)14-8-3-5-9-16(14)22/h3-10,18,20,23H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,19,10,20,11,9,18,21,12,6,2,8,17,7,22,13,5,15,16,24,23,14,4,3,25,26/rA:27cCCONCCCCCCCCCNCCCCCCCCClCOOC/rB:s1;d2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;d7s14;s4s15;s16;s17;d18;s19;d20;d17s21;s22;s5;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClN2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.99339 |
Area: | 547.097 |
Solvation: | -3.68403 |
Coulombic: | -47.3467 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.84 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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