Chemical ID: 4731204

Cc1c2c(c(cnc2n(n1)C)C(=O)NC(C)C)Cl
Chemical ID:
4731204
Name [?]:
2-chloro-N-isopropyl-7,9-dimethyl-5,7,8-triazabicyclo[4.3.0]nona-2,4,8,10-tetraene-3-carboxamide
SMILES [?]:
Cc1c2c(c(cnc2n(n1)C)C(=O)NC(C)C)Cl
InChi [?]:
InChI=1/C12H15ClN4O/c1-6(2)15-12(18)8-5-14-11-9(10(8)13)7(3)16-17(11)4/h5-6H,1-4H3,(H,15,18)
InChi Info:
AuxInfo=1/1/N:16,17,1,11,6,15,2,5,3,4,8,12,18,7,14,10,9,13/E:(1,2)/rA:18nCCCCCCNCNNCCONCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s9;s5;d12;s12;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15ClN4O
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.29823
Area:439.674
Solvation:-2.69361
Coulombic:-30.1533
Bond Count [?]
All:19
Single:14
Double:5
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:266.727
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.48
LogP (Chemaxon):1.18

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue