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Chemical ID: 6234071
Chemical ID:
6234071
Name [?]:
None
SMILES [?]:
CCOC(=O)c1cc2c(nc3ccccn3c2=O)n(c1=NC(=O)c4ccccc4)Cc5ccccc5
InChi [?]:
InChI=1/C28H22N4O4/c1-2-36-28(35)22-17-21-24(29-23-15-9-10-16-31(23)27(21)34)32(18-19-11-5-3-6-12-19)25(22)30-26(33)20-13-7-4-8-14-20/h3-17H,2,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,34,27,33,35,26,28,13,14,32,36,25,29,12,15,7,30,31,24,8,6,11,9,20,22,17,4,10,21,16,19,23,18,5,3/E:(5,6)(7,8)(11,12)(13,14)/rA:36nCCOCOCCCCNCCCCCNCONCNCOCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;d10;s11;d12;s13;d14;s11s15;s8s16;d17;s9;s6s19;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;s19;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H22N4O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0379 |
Area: | 663.915 |
Solvation: | -3.55995 |
Coulombic: | -67.3648 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 478.499 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.76 |
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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