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Chemical ID: 5633199
Chemical ID:
5633199
Name [?]:
None
SMILES [?]:
c1cc2c(cc1C(=O)OCC#N)nc3n(c2=O)CCCCC3
InChi [?]:
InChI=1/C16H15N3O3/c17-7-9-22-16(21)11-5-6-12-13(10-11)18-14-4-2-1-3-8-19(14)15(12)20/h5-6,10H,1-4,8-9H2
InChi Info:
AuxInfo=1/0/N:20,21,19,22,1,2,11,18,10,5,6,3,4,14,16,7,12,13,15,17,8,9/rA:22nCCCCCCCOOCCNNCNCOCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;t11;s4;d13;s14;s3s15;d16;s15;s18;s19;s20;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N3O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.29965 |
Area: | 495.803 |
Solvation: | -3.09541 |
Coulombic: | -44.2157 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 297.309 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.2 |
LogP (Chemaxon): | 1.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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