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Chemical ID: 5133101
Chemical ID:
5133101
Name [?]:
None
SMILES [?]:
c1c2c(cc3c1OCO3)nnn(c2=O)CCC4=CCC(=O)CC4
InChi [?]:
InChI=1/C16H15N3O4/c20-11-3-1-10(2-4-11)5-6-19-16(21)12-7-14-15(23-9-22-14)8-13(12)17-18-19/h1,7-8H,2-6,9H2
InChi Info:
AuxInfo=1/0/N:18,23,19,22,16,15,1,4,8,17,20,2,3,6,5,13,10,11,12,21,14,7,9/rA:23nCCCCCCOCONNNCOCCCCCCOCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s5s8;s3;d10;s11;s2s12;d13;s12;s15;s16;d17;s18;s19;d20;s20;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N3O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.04457 |
Area: | 503.249 |
Solvation: | -4.53666 |
Coulombic: | -36.5075 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 313.308 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.47 |
LogP (Chemaxon): | 1.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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