Chemical ID: 4711472

C1c2c(c(c(nc2OC1CO)N)C#N)N
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

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