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Chemical ID: 7397388
Chemical ID:
7397388
Name [?]:
None
SMILES [?]:
CCCN1C(c2c(=O)c3cc(c(cc3oc2C1=O)C)Cl)c4cccc(c4)O
InChi [?]:
InChI=1/C21H18ClNO4/c1-3-7-23-18(12-5-4-6-13(24)9-12)17-19(25)14-10-15(22)11(2)8-16(14)27-20(17)21(23)26/h4-6,8-10,18,24H,3,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,23,22,24,3,13,26,10,12,21,25,9,11,14,6,5,7,16,17,20,4,27,8,18,15/rA:27cCCCNCCCOCCCCCCOCCOCClCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d6s15;s4s16;d17;s12;s11;s5;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClNO4 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3659 |
Area: | 566.474 |
Solvation: | -3.79598 |
Coulombic: | -51.4688 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 383.825 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.64 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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