Chemical ID: 4490650

c1cc(ccc1C=Cc2nc3ccc(cc3c(=O)n2c4ccc(cc4)C(=O)O)I)[N+](=O)[O-]
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

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Experimental Annotations

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Descriptor Annotations

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