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Chemical ID: 6601856
Chemical ID:
6601856
Name [?]:
None
SMILES [?]:
C=CCNC(=O)C1c2c(nc3ccccc3n2)NC1=O
InChi [?]:
InChI=1/C14H12N4O2/c1-2-7-15-13(19)10-11-12(18-14(10)20)17-9-6-4-3-5-8(9)16-11/h2-6,10H,1,7H2,(H,15,19)(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,14,13,15,12,3,16,11,7,8,9,5,19,4,17,10,18,6,20/rA:20cCCCNCOCCCNCCCCCCNNCO/rB:d1;s2;s3;s4;d5;s5;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;d8s16;s9;s7s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N4O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.28781 |
Area: | 454.516 |
Solvation: | -3.07507 |
Coulombic: | -52.6652 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.271 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.77 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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