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Chemical ID: 4254509
Chemical ID:
4254509
Name [?]:
3,4-diazabicyclo[3.3.0]octa-1,4-diene-2-carboxylic acid
SMILES [?]:
C1Cc2c(n[nH]c2C(=O)O)C1
InChi [?]:
InChI=1/C7H8N2O2/c10-7(11)6-4-2-1-3-5(4)8-9-6/h1-3H2,(H,8,9)(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,11,3,4,7,8,5,6,9,10/E:(10,11)/rA:11nCCCCNNCCOOC/rB:s1;s2;s3;d4;s5;d3s6;s7;d8;s8;s1s4;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8N2O2 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.46745 |
Area: | 297.515 |
Solvation: | -1.97042 |
Coulombic: | -36.6482 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 152.151 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.52 |
LogP (Chemaxon): | 0.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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