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Chemical ID: 6318090
Chemical ID:
6318090
Name [?]:
ethyl 2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILES [?]:
CCOC(=O)C1=C(OC2=C(C1c3ccc(cc3)Br)C(=O)CCC2)N
InChi [?]:
InChI=1/C18H18BrNO4/c1-2-23-18(22)16-14(10-6-8-11(19)9-7-10)15-12(21)4-3-5-13(15)24-17(16)20/h6-9,14H,2-5,20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,21,23,13,17,14,16,12,15,19,9,11,10,6,7,4,18,24,20,5,3,8/E:(6,7)(8,9)/rA:24cCCOCOCCOCCCCCCCCCBrCOCCCN/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s15;s10;d19;s19;s21;s9s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18BrNO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.3186 |
Area: | 506.595 |
Solvation: | -3.34628 |
Coulombic: | -50.4765 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 392.244 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.17 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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