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Chemical ID: 7382644
Chemical ID:
7382644
Name [?]:
2-allylamino-4-amino-5-benzoyl-furan-3-carbonitrile
SMILES [?]:
C=CCNc1c(c(c(o1)C(=O)c2ccccc2)N)C#N
InChi [?]:
InChI=1/C15H13N3O2/c1-2-8-18-15-11(9-16)12(17)14(20-15)13(19)10-6-4-3-5-7-10/h2-7,18H,1,8,17H2
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,13,17,3,19,12,6,7,10,8,5,20,18,4,11,9/E:(4,5)(6,7)/rA:20nCCCNCCCCOCOCCCCCCNCN/rB:d1;s2;s3;s4;d5;s6;d7;s5s8;s8;d10;s10;s12;d13;s14;d15;d12s16;s7;s6;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9518 |
Area: | 475.574 |
Solvation: | -1.93755 |
Coulombic: | -52.7433 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 267.283 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.04 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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