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Chemical ID: 3965033
Chemical ID:
3965033
Name [?]:
N-amidino-3-amino-5-azepan-1-yl-6-chloro-pyrazine-2-carboxamide
SMILES [?]:
C1CCCN(CC1)c2c(nc(c(n2)N)C(=O)NC(=N)N)Cl
InChi [?]:
InChI=1/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,7,3,6,4,11,9,12,8,15,18,21,14,19,20,10,13,17,5,16/E:(1,2)(3,4)(5,6)(15,16)/rA:21nCCCCNCCCCNCCNNCONCNNCl/rB:s1;s2;s3;s4;s5;s1s6;s5;s8;d9;s10;d11;d8s12;s12;s11;d15;s15;s17;w18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18ClN7O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3486 |
Area: | 476.469 |
Solvation: | -2.56312 |
Coulombic: | -85.3186 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.771 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 6 |
XLogP: | 2.42 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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