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Chemical ID: 4683047
Chemical ID:
4683047
Name [?]:
N-(benzotriazol-1-ylmethyl)furan-2-carboxamide
SMILES [?]:
c1ccc2c(c1)nnn2CNC(=O)c3ccco3
InChi [?]:
InChI=1/C12H10N4O2/c17-12(11-6-3-7-18-11)13-8-16-10-5-2-1-4-9(10)14-15-16/h1-7H,8H2,(H,13,17)
InChi Info:
AuxInfo=1/1/N:1,2,16,6,3,15,17,10,5,4,14,12,11,7,8,9,13,18/rA:18nCCCCCCNNNCNCOCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;s11;d12;s12;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N4O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.82655 |
Area: | 430.155 |
Solvation: | -2.92734 |
Coulombic: | -35.2323 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 242.234 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.0 |
LogP (Chemaxon): | 1.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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