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Chemical ID: 6233961
Chemical ID:
6233961
Name [?]:
None
SMILES [?]:
CCOC(=O)c1cc2c(nc3ccccn3c2=O)n(c1=NC(=O)c4ccc(cc4)C)Cc5ccco5
InChi [?]:
InChI=1/C27H22N4O5/c1-3-35-27(34)21-15-20-23(28-22-8-4-5-13-30(22)26(20)33)31(16-19-7-6-14-36-19)24(21)29-25(32)18-11-9-17(2)10-12-18/h4-15H,3,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,13,14,34,33,12,26,28,25,29,15,35,7,31,27,24,32,8,6,11,9,20,22,17,4,10,21,16,19,23,18,5,3,36/E:(9,10)(11,12)/rA:36nCCOCOCCCCNCCCCCNCONCNCOCCCCCCCCCCCCO/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;s27;s19;s31;d32;s33;d34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N4O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2597 |
Area: | 674.953 |
Solvation: | -4.61415 |
Coulombic: | -71.7102 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 482.488 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.95 |
LogP (Chemaxon): | 4.18 |
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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