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Chemical ID: 4711472
Chemical ID:
4711472
Name [?]:
2,4-diamino-8-(hydroxymethyl)-7-oxa-5-azabicyclo[4.3.0]nona-2,4,10-triene-3-carbonitrile
SMILES [?]:
C1c2c(c(c(nc2OC1CO)N)C#N)N
InChi [?]:
InChI=1/C9H10N4O2/c10-2-6-7(11)5-1-4(3-14)15-9(5)13-8(6)12/h4,14H,1,3H2,(H4,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,13,10,9,2,4,3,5,7,14,15,12,6,11,8/rA:15cCCCCCNCOCCONCNN/rB:s1;s2;d3;s4;d5;d2s6;s7;s1s8;s9;s10;s5;s4;t13;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N4O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.89129 |
Area: | 374.425 |
Solvation: | -4.46934 |
Coulombic: | -64.4716 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 206.201 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 5 |
XLogP: | 0.05 |
LogP (Chemaxon): | -0.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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