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Chemical ID: 4490650
Chemical ID:
4490650
Name [?]:
4-[6-iodo-2-[2-(4-nitrophenyl)vinyl]-4-oxo-quinazolin-3-yl]benzoic acid
SMILES [?]:
c1cc(ccc1C=Cc2nc3ccc(cc3c(=O)n2c4ccc(cc4)C(=O)O)I)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H14IN3O5/c24-16-6-11-20-19(13-16)22(28)26(17-9-4-15(5-10-17)23(29)30)21(25-20)12-3-14-1-7-18(8-2-14)27(31)32/h1-13H,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,5,7,22,24,13,2,4,21,25,12,8,15,6,23,14,20,3,16,11,9,17,26,29,10,19,30,18,27,28,31,32/E:(1,2)(4,5)(7,8)(9,10)(29,30)(31,32)/CRV:27.5/rA:32nCCCCCCCCCNCCCCCCCONCCCCCCCOOIN+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s9s17;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s14;s3;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H14IN3O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.01268 |
Area: | 644.666 |
Solvation: | -8.10397 |
Coulombic: | -63.5051 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 539.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.08 |
LogP (Chemaxon): | 5.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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