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Chemical ID: 4799803
Chemical ID:
4799803
Name [?]:
None
SMILES [?]:
CN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C18H11BrClNO3/c1-21-15(9-2-5-11(20)6-3-9)14-16(22)12-8-10(19)4-7-13(12)24-17(14)18(21)23/h2-8,15H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,23,10,20,22,11,8,18,9,21,7,12,4,3,5,14,15,17,24,2,6,16,13/E:(2,3)(5,6)/rA:24cCNCCCOCCCCCCOCCOBrCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;d4s13;s2s14;d15;s9;s3;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11BrClNO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2222 |
Area: | 528.192 |
Solvation: | -2.98261 |
Coulombic: | -35.8132 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 404.642 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.84 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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