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Chemical ID: 6233821
Chemical ID:
6233821
Name [?]:
None
SMILES [?]:
CCC(c1ccccc1)C(=O)N=c2c(cc3c(n2CCOC)nc4ccccn4c3=O)C(=O)OCC
InChi [?]:
InChI=1/C27H28N4O5/c1-4-19(18-11-7-6-8-12-18)25(32)29-24-21(27(34)36-5-2)17-20-23(31(24)15-16-35-3)28-22-13-9-10-14-30(22)26(20)33/h6-14,17,19H,4-5,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,22,2,35,7,6,8,26,27,5,9,25,28,19,20,15,4,3,16,14,24,17,13,10,30,32,23,12,29,18,11,31,33,21,34/E:(7,8)(11,12)/rA:36cCCCCCCCCCCONCCCCCNCCOCNCCCCCNCOCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;w12;s13;d14;s15;d16;s13s17;s18;s19;s20;s21;s17;d23;s24;d25;s26;d27;s24s28;s16s29;d30;s14;d32;s32;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N4O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0134 |
Area: | 665.548 |
Solvation: | -4.62525 |
Coulombic: | -73.2465 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 488.535 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.52 |
LogP (Chemaxon): | 3.89 |
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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