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Chemical ID: 4580341
Chemical ID:
4580341
Name [?]:
None
SMILES [?]:
Cc1c(c(=O)oc2c1cc3c(c2C)OCN(C3)Cc4cccc(c4)Cl)C
InChi [?]:
InChI=1/C21H20ClNO3/c1-12-13(2)21(24)26-20-14(3)19-16(8-18(12)20)10-23(11-25-19)9-15-5-4-6-17(22)7-15/h4-8H,9-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,13,21,20,22,24,9,18,17,15,2,3,12,19,10,23,8,11,7,4,25,16,5,14,6/rA:26cCCCCOOCCCCCCCOCNCCCCCCCCClC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s12;s11;s14;s15;s10s16;s16;s18;s19;d20;s21;d22;d19s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1444 |
Area: | 564.641 |
Solvation: | -3.97167 |
Coulombic: | -32.5472 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 369.841 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.42 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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